smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1F	15228444	GYNYCLXIHBSWGC-FQEVSTJZSA-N	430.451	3.503	30	40	IHEB	
COc1ccccc1-n1c(=O)c2ccccc2n2c(SC[C@H](C#N)CCC#N)nnc12	15241207	XDQYGMHLDJVQJT-HNNXBMFYSA-N	430.493	3.578	30	40	IHEB	
C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	101231625	JIRALAJALISUFZ-GROYHEBESA-N	443.253	3.965	30	40	IHEB	
C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc(OC)cc1	224854626	SPBOQGLSUIYMJD-UHFFFAOYSA-N	429.279	3.681	30	40	IHEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCC(=O)Nc1ccc(C)cc1	408912756	RWXKIJSWKGTLLK-MSXFZWOLSA-N	435.440	3.770	30	40	IHEB	
CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1Oc1nc(Cl)ncc1F	409352704	YCFFSSZFJPKAQR-IOXNKQMXSA-N	426.882	3.654	30	40	IHEB	
N#CCN1CCC(c2cccc(Nc3nc(C(=O)NCc4ccccc4)cs3)n2)CC1	585294417	QYQMKSVXDDFYEG-UHFFFAOYSA-N	432.553	3.915	30	40	IHEB	
CCCc1sc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(C)C3=O)c2C)c(C#N)c1C	638247	IYGLZYCOAJKEAF-DHDCSXOGSA-N	426.567	3.545	30	40	IHEB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)N(CCC#N)c1cc(C)cc(C)c1	3491432	GDQLFLCAAXJKJW-UHFFFAOYSA-N	436.541	3.635	30	40	IHEB	
C=CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(S)nc(=O)c32)cc1OC	6143979	BWYPUPSQTWYCAS-KRWDZBQOSA-N	439.537	3.833	30	40	IHEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	14133337	GGNLWRZGSKBUDG-UHFFFAOYSA-N	439.497	3.991	30	40	IHEB	
CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(C)cc2)c(Br)c1	33789146	QLHXRNQCWFUWQV-SSDVNMTOSA-N	449.374	3.593	30	40	IHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)o1	102887975	GTMJEYNEFXQZBF-MOBKVPTQSA-N	431.444	3.981	30	40	IHEB	
COc1c(CN2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c(C)nn1C	585294659	TVKWCSQOUKECGP-OAQYLSRUSA-N	432.532	3.573	30	40	IHEB	
N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCCC2	946862	FQILHDBIRMPTQZ-UHFFFAOYSA-N	429.567	3.925	30	40	IHEB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3n2CCC#N)c1	9126469	GLFKMFIJCOGPLG-UHFFFAOYSA-N	448.957	3.738	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)c1	9428382	AJVCNTGFRLNDLU-FQEVSTJZSA-N	434.404	3.975	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)nc1	9512340	MPOIIZHOUIKNJU-OEAKJJBVSA-N	446.964	3.706	30	40	IHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1	17162090	XEBYRMJMDWGRQK-OAQYLSRUSA-N	447.443	3.853	30	40	IHEB	
O=S(=O)(/N=C(\O)CSc1ccc2c(c1)OCCO2)c1ccccc1Br	84507257	UMUNEBZBNBWAQH-UHFFFAOYSA-N	444.328	3.658	30	40	IHEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@@H]2C1=O	248136065	MXSBLONLZBEEEB-MLNNCEHLSA-N	448.906	3.603	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc(OCC)c1O	409249577	NNNWDAUAYOGNBW-LDADJPATSA-N	436.533	3.968	30	40	IHEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1	2616393	VIKKVINXJVUAOP-HSZRJFAPSA-N	449.536	3.810	30	40	IHEB	
C=CCSc1nc2ccccc2n1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	6150538	QGBJKLALTOWNSY-UHFFFAOYSA-N	427.551	3.787	30	40	IHEB	
CN/C(=N/c1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O	8425091	LMQIIWLWNXNIJQ-HNNXBMFYSA-N	436.306	3.860	30	40	IHEB	
CC(=O)N(C)c1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2C)cc1	8952493	NMOFERZJGREBIM-QQTULTPQSA-N	432.509	3.983	30	40	IHEB	
CCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(F)cc3)S2)cc1	9059192	NBYPWKPGDMHWHU-XZXCIOHHSA-N	442.516	3.955	30	40	IHEB	
C=CCN(CC(=O)N[C@H](C)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(OC)cc1	9738652	QOOXKWDLCFBMHR-GOSISDBHSA-N	438.549	3.903	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)nnc1-c1ccoc1C	9789091	KQIHHEGYUPPDBB-UHFFFAOYSA-N	437.525	3.890	30	40	IHEB	
Cc1ccc(/C(=N/S(=O)(=O)c2ccc(C)cc2)NS(=O)(=O)c2ccc(C)cc2)cc1	12312121	YPBUSPXUDCSNJO-UHFFFAOYSA-N	442.562	3.726	30	40	IHEB	
C=CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1cc(Cl)ccc1OC	22256790	UJWPGOIFLRQWEH-UHFFFAOYSA-N	425.919	3.837	30	40	IHEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1	24767243	YEMGRZSOMIMSTL-UHFFFAOYSA-N	436.320	3.921	30	40	IHEB	
Cc1cc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1	36277632	UWAVIMYBYIBZPT-ZMOGYAJESA-N	430.420	3.780	30	40	IHEB	
C=CCN(C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1	48287441	DGTNYWFQFWRLSF-UHFFFAOYSA-N	430.434	3.579	30	40	IHEB	
O=S(=O)(/N=C1/C=C/C(=N/S(=O)(=O)c2ccccc2)c2ccccc21)c1ccccc1	100439410	DMYWAKAZWKYTMZ-SXAUZNKPSA-N	436.514	3.612	30	40	IHEB	
COc1ccc2[nH]c(CN3CCC[C@@H]3c3cnc(Nc4ccc(C#N)nc4)cn3)cc2c1	585293374	GDFVOCNWGRBHFK-HSZRJFAPSA-N	425.496	4.314	30	40	IHEB	
O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccncc3)c2ncn1CCc1ccccc1	2234380	FWBIMVDJFVOWRE-MUFRIFMGSA-N	445.486	3.814	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1	2312180	VMEDORDYCWUCMO-AWEZNQCLSA-N	439.230	3.997	30	40	IHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1ccc(Cl)cc1	9042819	NGCRBTUVLIGGAZ-WOOAAIBNSA-N	446.956	3.546	30	40	IHEB	
O=C(Cn1cnc(/N=C(\O)COc2ccc(Cl)cc2Cl)n1)N1CCCCCC1	58331327	JGQONGBWGOFSMC-UHFFFAOYSA-N	426.304	3.655	30	40	IHEB	
C#CCOc1cccc(CN2CCN(c3c(F)cccc3[C@@H](O)c3ccc(C)cn3)CC2)c1	72340727	LJARGDOHDLXOIC-HHHXNRCGSA-N	445.538	3.945	30	40	IHEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	102894283	FYMZCJBWYOYFTD-JBCNATCCSA-N	435.407	3.812	30	40	IHEB	
CCCCCCCNC(=O)CC[C@H]1N=C(O)N(CCc2c[nH]c3ccc(OC)cc23)C1=O	103015477	DDQJJZBLUMYJTN-OAQYLSRUSA-N	442.560	3.711	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(N(C)C)cc2)C1=O	409052493	JVNXIXMKWCCYEP-RGEXLXHISA-N	436.533	3.923	30	40	IHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	794961	FGHUOVBAQWCKLF-UTKZUKDTSA-N	441.455	3.600	30	40	IHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(CC)CC)cc1	6783467	KBOAIVBXBXINOK-MRJHHRETSA-N	426.513	3.832	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccs1	9271000	BKAPLUOHVNDLAV-YDJIHCHBSA-N	428.554	3.910	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1	13110770	NLYHHMXJYZOMFU-NRFANRHFSA-N	435.480	3.934	30	40	IHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1	13628131	CPBFMEFTNHPKOD-UHFFFAOYSA-N	444.491	3.877	30	40	IHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)s1	13731855	XPNXECSHWWRDIE-GOSISDBHSA-N	440.500	3.764	30	40	IHEB	
Cc1ccc(/N=C2\SCCCN2C(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl	16043905	KDFQUEVPQUPMMR-JPWVGTHWSA-N	433.961	3.777	30	40	IHEB	
COc1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccs3)c2)cc1NC(C)=O	23055219	GZRLKSVXQRUXED-UHFFFAOYSA-N	426.519	3.916	30	40	IHEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](C)NC(=O)c1ccccc1C	33731424	IWCVYZAZOXBKOS-QGZVFWFLSA-N	441.601	3.805	30	40	IHEB	
C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)NC1CCCCC1	33792924	SOVPUYUUVVZQGN-UHFFFAOYSA-N	430.574	3.901	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC	35898370	FJAISKBNFCNGLG-RFVSGWPVSA-N	441.524	3.652	30	40	IHEB	
C=CCN1CCN(C(=O)Cc2cccnc2)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	72351506	YVYYTGKYTUKDIE-QFIPXVFZSA-N	431.561	3.821	30	40	IHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNC4CCN(Cc5ccccc5)CC4)[C@H]3[C@H]3O[C@@]132	100776123	XGQWRBZNQZVZFX-WOXZTIATSA-N	438.612	3.766	30	40	IHEB	biogenic
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1	100913621	QYYFJCSVYHKMBF-HJNYFJLDSA-N	444.487	3.992	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1	102691412	VSXXXJAPVZWJKL-HOGKFDNTSA-N	440.515	3.986	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1	102735211	IMQBSICSUQQALS-NHFXJNLRSA-N	428.554	3.909	30	40	IHEB	
O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccncc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102885745	WTTZJBJXFJPTMR-ZHHPLPSFSA-N	442.471	3.517	30	40	IHEB	
COCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)[nH]c(=O)c1C#N	108990901	IXGLHCDETISJEA-QPJJXVBHSA-N	436.380	3.948	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(O)c1	718055	ULNYXWPHIJJYHQ-SZNDQCEHSA-N	425.506	3.997	30	40	IHEB	
CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccc([N+](=O)[O-])c1	959775	QUHMXDKIXGJJAV-OAHLLOKOSA-N	426.498	3.991	30	40	IHEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	6143928	NKZQWOKQSKMBBU-CQSZACIVSA-N	428.451	3.599	30	40	IHEB	
CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O	8991774	MVKQLAXHQJPFNQ-IDUWFGFVSA-N	446.253	3.992	30	40	IHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCc1nc2ccccc2c(=O)[nH]1	9262763	JIJMVONEATYKRW-UHFFFAOYSA-N	435.509	3.581	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)c1	13723153	SWCXFFVGXCBAES-LJQANCHMSA-N	435.505	3.942	30	40	IHEB	
N#C[C@H](c1nc2ccccc2nc1NCCc1cccnc1)S(=O)(=O)c1ccc(F)cc1	32829434	MUVZDSGFMWEWLS-OAQYLSRUSA-N	447.495	3.857	30	40	IHEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)N2C)cc1	100260494	HEAPLAJGHRELLV-JBFWGNJVSA-N	442.493	3.733	30	40	IHEB	
CC(C)[C@]1(O)O[C@](O)(c2ccc(F)cc2)[C@@]2(c3ccccc3)O[C@]12C(=O)Nc1ccccc1	108387573	NNEBPPHOMFPLDK-ASDGIDEWSA-N	449.478	3.649	30	40	IHEB	in-vitro
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(F)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218672817	IIECWERMUFMHTP-KNKQGSTJSA-N	433.501	3.536	30	40	IHEB	
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccc1	2415511	DTBSZJJUZYAUJV-YDZHTSKRSA-N	433.518	3.943	30	40	IHEB	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)CCC#N)c3N2)cc1OC	3012453	DJXNYSCAOGQOBJ-YOEHRIQHSA-N	437.422	3.546	30	40	IHEB	
CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccc(O)c(OC)c3)C(=O)N2CC)cc1	8834149	SMTXQZRLMULXBB-GWSFVKJMSA-N	446.550	3.644	30	40	IHEB	
NS(=O)(=O)c1ccc(N/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)c([N+](=O)[O-])c1	33683097	JMCRMKUEVSOQKV-JHGYQWQCSA-N	438.465	3.582	30	40	IHEB	
COc1cccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c1	33730748	WEJDPOYYICNATE-OUKQBFOZSA-N	427.526	3.598	30	40	IHEB	
CCOc1cc(C#N)cc(Br)c1OCC(=O)N1CC[C@@H]2[C@H]1[C@@H]2C(F)(F)F	72311701	RKMMQAABWDTORM-VQISRLSMSA-N	433.224	3.507	30	40	IHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O	102857355	KIKPCDZEPHDSJC-UKTJGKINSA-N	443.883	3.655	30	40	IHEB	
Cc1nc2sccn2c1CN1CCC[C@H](c2csc(Nc3ccc(C#N)nc3)n2)C1	585293866	BGALOOMRZXTOSC-HNNXBMFYSA-N	435.582	4.551	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccc(OC)cc1	2446571	YJOHBCVXBGEQDK-UHFFFAOYSA-N	440.525	3.888	30	40	IHEB	
N#C[C@H](C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1	32682248	ZPFNPYYJWKABFE-WBVHZDCISA-N	445.953	3.979	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(Br)cc1	102882775	UMNGNYXVLCKOIS-HVESIFNPSA-N	434.286	3.809	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	101299251	LRVLCCZCUUZEFC-LNQCCUSDSA-N	434.970	3.574	30	40	IHEB	
COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4cccc(C(=O)O)c4)C3=O)n2)cc1	12275718	JVFXCWDKQYFIHF-MOHJPFBDSA-N	435.465	3.708	30	40	IHEB	
Cc1ccc(-n2c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc2N2CCCC2)cc1	12564427	UFOFKXCYBNDRIB-VGSWGCGISA-N	426.590	3.711	30	40	IHEB	
O=C(O)c1ccc(N/N=C2\SC(=S)N(Nc3nc4ccccc4s3)C2=O)cc1	36633756	DHDOBAWEHABGCM-MOSHPQCFSA-N	429.508	3.607	30	40	IHEB	
COc1ccc(C(=O)Oc2ccc(C=Nn3c(C)nc4ccccc4c3=O)cc2OC)cc1	409139908	CKDOZTOVJYTVPY-UHFFFAOYSA-N	443.459	3.824	30	40	IHEB	
C#CCOc1cccc(CN2CCN(c3c(F)cccc3[C@@H](O)c3cccnc3)CC2)c1	72340666	OZLWLPZQYWRHIF-SANMLTNESA-N	431.511	3.637	30	40	IHEB	
C=CCOc1cccc(NC(=O)[C@H](CC)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1	222539335	HBWITRGWBXYSSB-IBGZPJMESA-N	447.513	3.651	30	40	IHEB	
CC(=O)NC(=S)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1	16139092	NFYDPOWVUYHXKX-QGMBQPNBSA-N	437.275	3.646	30	40	IHEB	
CC/N=C1\S/C(=C\c2cc(Br)ccc2OCC(=O)OCC)C(=O)N1CC	977363	FVUIMGZNMJZUEN-IRPUWQMBSA-N	441.347	3.703	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c1	13127758	IFKPBNINGRHWGB-FQEVSTJZSA-N	428.916	3.879	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20057763	CVAOQPDBAPIYHI-JOCHJYFZSA-N	438.524	3.622	30	40	IHEB	
COc1cc(CC/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\O)ccc1O	8762729	PDDZKGZVBBHUEO-MXJLDLDKSA-N	428.485	3.520	30	40	IHEB	biogenic
COc1cccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)c1	13686127	XSSKXJDHFLHRAH-FQIOEHTJSA-N	430.917	3.689	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(C)c(C)c2)cc1OC	18198957	SCMSUHXYTJEOIW-SBUREZEXSA-N	445.523	3.910	30	40	IHEB	
COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1	9170127	RLEMUQARWIBVNB-NRFANRHFSA-N	444.535	3.886	30	40	IHEB	
C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408566851	PNCQMBCQSMEGCO-JWMZNBFRSA-N	449.507	3.705	30	40	IHEB	
C=CCNC(=O)CCc1c(C)nc2cc([C@H]3CCCN(C[C@@H]4CC=CCC4)C3)nn2c1O	257249849	JJZRFZFCDWCGLK-UXHICEINSA-N	437.588	3.514	30	40	IHEB	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H]1COc2ccccc2O1	8862500	CHABHLXWDHCOJC-HXUWFJFHSA-N	434.521	3.658	30	40	IHEB	
C=CCN(CC=C)C(=O)Cn1c([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)nc2ccccc21	12062061	MSPBZKNWRPJWSL-IBGZPJMESA-N	444.535	3.766	30	40	IHEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccccc1C	13507874	CVGQYQFCMGKQLN-QHCPKHFHSA-N	437.540	3.523	30	40	IHEB	
C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	23816422	YJLCXRXETIXIDV-ZDUSSCGKSA-N	437.853	3.775	30	40	IHEB	
CC(=O)c1cc(C#N)c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C	32563069	LNKVVRRTPUKCNG-KWJFTMPMSA-N	440.569	3.740	30	40	IHEB	
C=CCn1cc(CN2CCC(C[C@H]3CC(c4cccc(F)c4)=NO3)(C(=O)O)CC2)c(C)n1	72389718	LRQZXUGKTIKEHL-OAQYLSRUSA-N	440.519	3.767	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC)cc1	100821229	IJKPRRPOHXNXEG-FCQUAONHSA-N	441.578	3.827	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@H](CC)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1	222539173	JDFAEVINEAOXPD-IBGZPJMESA-N	447.513	3.651	30	40	IHEB	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@]23O[C@H]13	252499613	SCULJPGYOQQXTK-BESXHBAHSA-N	442.552	3.800	30	40	IHEB	biogenic,in-vitro
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(F)cc1	409364003	KPYXTPDXRKGKOO-UHFFFAOYSA-N	449.438	3.720	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2cccs2)cc1	9850376	DFNWLNRGMXQAJO-JVTDZOJGSA-N	430.507	3.745	30	40	IHEB	
COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)N[C@H]1c1cc(C#N)n(C)c1C	12513950	GEKGRWTUTZWZBM-SFHVURJKSA-N	432.908	3.881	30	40	IHEB	
C[C@H]1Cc2cc(C3=NN/C(=N\c4cccc(Cl)c4)SC3)ccc2N1S(C)(=O)=O	12987003	OIWZIHLXOAIPFR-LBPRGKRZSA-N	434.974	3.779	30	40	IHEB	
CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1	13385322	HWSQVPGTQUYLEQ-CCBHEJLASA-N	432.900	3.660	30	40	IHEB	biogenic,in-vitro
CCOc1ccccc1/C=C1\Oc2c(ccc(O)c2CN(CCOC)CCOC)C1=O	13541143	ZTSHGIJGTKBOOW-JCMHNJIXSA-N	427.497	3.502	30	40	IHEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)C)cc2)cc1	32503513	HUZQKMHKCTVMSD-KDAGDKNYSA-N	442.606	3.963	30	40	IHEB	
C=CCn1c(Sc2cc(C)nc3ncnn23)nnc1-c1ccc(Br)cc1	48301390	IKGQKIPFEPQOPI-UHFFFAOYSA-N	428.319	3.791	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1Br	409080023	KQRGPWHFFZEMJX-ATTDUZETSA-N	438.368	3.841	30	40	IHEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC#N	409165779	BMCDYOAHMCVYCV-UNOMPAQXSA-N	437.477	3.581	30	40	IHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1	9350702	QOGAEDOTRDVKKY-JOCHJYFZSA-N	437.540	3.791	30	40	IHEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)ccc1OC(C)C	19938367	CMACICZABRVAQT-JOCHJYFZSA-N	437.540	3.707	30	40	IHEB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2ccc(C#N)cc2F)c1	78758244	YUKIBKVJDHUZJZ-INIZCTEOSA-N	449.507	3.767	30	40	IHEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1	102787709	QQKPQMIGSJEHME-HEHNFIMWSA-N	436.331	3.514	30	40	IHEB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]([C@H](C#N)C(N)=O)[C@@H](C(C)=O)[C@@]4(C)CC[C@H]32)C1	253595733	HYBIAAFEZDJSJS-YNDXAEGHSA-N	440.584	3.937	30	40	IHEB	
CCOC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)c2C)c1	408589112	KPXZBEIIKIRQJC-ZSTWFKNGSA-N	445.519	3.802	30	40	IHEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1Cl	408899788	QHLJKOUMMROION-AQTBWJFISA-N	438.867	3.807	30	40	IHEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1[C@H](C)NC(=O)c1ccccc1	409327464	JYMNJBNXYGGUKA-JENIJYKNSA-N	441.601	3.742	30	40	IHEB	
CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)N[C@@H](C#N)c1cccc(C(F)(F)F)c1	505923068	PKVJWLYEWHDUFH-PMACEKPBSA-N	446.404	3.754	30	40	IHEB	
COc1ccc(/C=C/C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1OC	1820835	FBPUADOCHOWNFH-ZLQZBKBYSA-N	440.516	3.787	30	40	IHEB	biogenic
CCCC[C@H]1CC(=O)O[C@]1(C)C(=O)C[n+]1cc(Br)cc(Br)c1	1867920	OEVAQCVDGBUIEX-ZBEGNZNMSA-N	434.148	3.580	30	40	IHEB	
COc1ccc(NC(=O)c2cccc(C#N)c2)cc1NS(=O)(=O)c1ccc(F)cc1	2642973	MKVMODOTEBQSHB-UHFFFAOYSA-N	425.441	3.759	30	40	IHEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(O)cc2)cc1OC	6240101	SURIGMURSWRLAQ-QFIPXVFZSA-N	449.459	3.823	30	40	IHEB	
Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c(C#N)c(C)c1C	8708151	SHSFXJOIBOHKHB-UHFFFAOYSA-N	446.598	3.686	30	40	IHEB	
CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(C(=O)O)cc2)n2ncc(C#N)c2N1	8992007	JDZHYJWQNBKHLL-OAQYLSRUSA-N	427.464	3.997	30	40	IHEB	
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(I)o2)C1=O	9233614	VKGFICUKVQMRBB-NTUHNPAUSA-N	436.230	3.992	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cccc(Br)c2)nc1	9417843	JYEROAOTDYDHFM-DEDYPNTBSA-N	425.352	3.711	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cnccn2)C1	19015846	ZDUVKLBFDIJQEV-MHZLTWQESA-N	440.547	3.911	30	40	IHEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1	24971424	BNPLWZCVKZOIDR-UHFFFAOYSA-N	443.488	3.711	30	40	IHEB	
O=C(O)c1ccc(C/N=C/c2cc(Br)c(I)o2)cc1	59104876	KIKLOMUNHDESCU-FRKPEAEDSA-N	434.027	3.964	30	40	IHEB	
Cc1c(/C=C2\C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc(C#N)n1C	96669432	CXGRLGSFMBJFFA-NHDPSOOVSA-N	425.444	3.657	30	40	IHEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccc(Br)cc1Cl	408534094	LGLHMBRNQIYCST-LFIJZLDSSA-N	438.709	3.688	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	1019938	AFMUKYGHMBPTNZ-XLHILCRZSA-N	449.503	3.776	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccccc1F	9008393	FDBQOFZWJHWMHR-HOGKFDNTSA-N	440.515	3.988	30	40	IHEB	
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1	9192744	GXIVCNPTMVRXSC-NRFANRHFSA-N	435.480	3.932	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1Cl	9241569	YLIDAHRCBPAUET-GOSISDBHSA-N	434.945	3.940	30	40	IHEB	
COc1cc(/C=N/Nc2ccc3ccccc3n2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	9630931	WAORMVHXVJYDSM-KGJUXEOCSA-N	448.523	3.704	30	40	IHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1	13005516	KTJJTMSQXYHICC-UHFFFAOYSA-N	428.464	3.760	30	40	IHEB	
COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)c1	13568598	CYKMHCATWYTOIQ-YJBOKZPZSA-N	437.492	3.725	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccccc1	20310281	CKUWSBSHFRALDA-JOCHJYFZSA-N	438.524	3.711	30	40	IHEB	
Cc1ccccc1NC(=O)COc1ccc(F)cc1C(=O)c1cc(C#N)c(=O)n(C2CC2)c1	32957773	KNIGZXIFULKDBP-UHFFFAOYSA-N	445.450	3.751	30	40	IHEB	
O=C1N[C@H](c2ccc(Br)cc2)/C(=C(\O)c2ccc(Br)cc2)C1=O	101062604	POAQETFSHXBUQZ-SXWSKBOKSA-N	437.087	3.921	30	40	IHEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1C=Nc1ccc(Br)c(Cl)c1	408534833	MQCJRCOJGFSIIP-SNVBAGLBSA-N	438.640	3.843	30	40	IHEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC#N	408785540	HBMFQTRJHNUGDD-RIYZIHGNSA-N	446.246	3.571	30	40	IHEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)O	409401203	CPOIHOAJZUIMNK-UHFFFAOYSA-N	443.459	3.808	30	40	IHEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Cl)c1	12323650	QDRDOSLZZKOHMO-FQEVSTJZSA-N	436.899	3.864	30	40	IHEB	
CC(C)c1ccc(/C=C2\Oc3c(ccc4c3CN([C@H]3CCS(=O)(=O)C3)CO4)C2=O)cc1	12442587	RVEQYKZQGSSQOI-JGVLGKFESA-N	439.533	3.765	30	40	IHEB	
CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1ccc(OC)cc1OC	13388846	ANVVRYWEDIXDOW-COPMAWBXSA-N	427.526	3.992	30	40	IHEB	
N#C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(F)cc1	14228276	NOAQYLFERKUBAM-OAQYLSRUSA-N	435.480	3.572	30	40	IHEB	
COc1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(Cl)c1O	97070928	XEAHUSFUKXXBIR-UCQKPKSFSA-N	445.955	3.666	30	40	IHEB	
C=CCOc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1	408629884	JRPVDPKMNLZJPC-UHFFFAOYSA-N	429.325	3.963	30	40	IHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1	408702638	MQLFKDJDMVUUFI-LJQANCHMSA-N	443.521	3.928	30	40	IHEB	
CO[C@@H]1CC[C@@H]2OCCN(C(=O)C3(C)CCN(c4ccc(Cl)cc4C#N)CC3)[C@H]2C1	517428636	QARFWDKXQXBTOB-GIVPXCGWSA-N	431.964	3.613	30	40	IHEB	
COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccc(OC)cc4)n3N2C(C)=O)cc1	9737586	DMKYRANZAONSAB-UHFFFAOYSA-N	436.493	3.510	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1Cl	13127756	UYWXNRIWDMNPBP-FQEVSTJZSA-N	428.916	3.879	30	40	IHEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	13688540	KMDMJOKYKGTDGF-UHFFFAOYSA-N	434.945	3.944	30	40	IHEB	
CN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1ccccc1N1CCOCC1	15038477	BEDYQYCCDPYSKJ-UHFFFAOYSA-N	438.597	3.796	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c([nH]c3ccccc32)c1=O	16890725	UNQMRUQPOIIOBH-UHFFFAOYSA-N	432.505	3.997	30	40	IHEB	
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCc4ccncc4)c3)c(=O)c2c1	20723054	IAQZEWKCXSCKBW-UHFFFAOYSA-N	440.503	3.974	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	101304095	ULISNTHYJUAYMO-UGJKGHESSA-N	441.018	3.907	30	40	IHEB	
Cc1nnc(S)n1/N=C/c1ccc(OCc2ccccc2C#N)c(Br)c1	408877539	SERMSDXHPXEKOI-UFFVCSGVSA-N	428.315	3.971	30	40	IHEB	
NC(=O)COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O	409299265	RVNILFIPMHCXEL-UHFFFAOYSA-N	438.915	3.844	30	40	IHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccc([N+](=O)[O-])c1O	1531203794	PXHPBPSCTUEDSF-FBHDLOMBSA-N	445.273	3.953	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	794957	YRDOQMDKKOFQEV-UTKZUKDTSA-N	441.455	3.600	30	40	IHEB	
C=CCOc1ccc(/C=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc1OC	2264696	GTNBBNBPKLYAEA-WQRHYEAKSA-N	425.897	3.593	30	40	IHEB	
Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc23)c1	2419048	DEFFKCLBXAWQTG-VULFUBBASA-N	442.504	3.585	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2sc(C)c(C)c2c1=O	3243097	BHDQVJAVPYWNJO-UHFFFAOYSA-N	429.523	3.690	30	40	IHEB	
O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cccnc1	6101741	WCNNPCOXUROICN-ACCUITESSA-N	431.477	3.634	30	40	IHEB	
Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)ccc1Cl	8776482	SPJZRNQOVWMRAN-UHFFFAOYSA-N	449.960	3.917	30	40	IHEB	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	9036201	IBSHIRMRZBWCHY-ZQFKLAOWSA-N	438.439	3.653	30	40	IHEB	
O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)cc1	9296451	HJHIUBHFDCXZBJ-HZHRSRAPSA-N	448.487	3.686	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccc(OC)c1	9479071	RLHGBBVPZPPIRS-UHFFFAOYSA-N	438.509	3.642	30	40	IHEB	
COc1cc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)ccc1O	13059426	BYLDLPGWHIMRGT-PSLXWICFSA-N	433.508	3.957	30	40	IHEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20442127	FIVSRGPVXPMJLG-QHCPKHFHSA-N	449.551	3.506	30	40	IHEB	
N#Cc1ccc(CN2CCN(C(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)CC2)cc1	23982766	FKUZRDDDIFFBBV-UHFFFAOYSA-N	448.530	3.764	30	40	IHEB	
CCOc1ccc(-c2nc(CN3CCN(c4cc(C#N)ccn4)CC3)cs2)cc1OC	29452226	WDJQQAXWOKBAKA-UHFFFAOYSA-N	435.553	3.806	30	40	IHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl)c1ccccc1	32634298	ZFHKBADKIMSTBD-VRUVUOAKSA-N	441.361	3.909	30	40	IHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@@H]1c1ccc(OC)cc1	100951233	SRQSEQBQWUEVTE-QGZVFWFLSA-N	427.526	3.841	30	40	IHEB	
CCCCn1/c(=N\C(=O)c2ccc(C)c(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102469669	WHZOZGNBKAMHMO-FAJYDZGRSA-N	439.519	3.987	30	40	IHEB	
C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Cl)ccc21	408608827	PWLWBIBKQBWSKV-UHFFFAOYSA-N	431.279	3.573	30	40	IHEB	
CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)NCCCOC)c12	409132437	OMIZLMREZFSXCN-UHFFFAOYSA-N	430.504	3.819	30	40	IHEB	
C=CCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2	2253217	RNTRDKVRKOHODJ-UHFFFAOYSA-N	439.475	3.820	30	40	IHEB	
CCOC(=O)c1cc2c(N)c(C(=O)c3cc(C#N)c(SC)nc3C)sc2nc1C	3201685	DKOWKSFHHMPDFF-UHFFFAOYSA-N	426.523	3.892	30	40	IHEB	
C[C@@H]1O[C@H]2CO[C@H](C)O[C@H]2[C@H](C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)O1	5664952	NUIBXLWXNAKBGU-BUVSUBDGSA-N	446.540	3.811	30	40	IHEB	
CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)N2CC)cc1	8834146	SSAPWMAAZMLNAS-RORWIDQYSA-N	445.522	3.838	30	40	IHEB	
CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)Nc1cccc(C#N)c1	9376707	HADDTTDZRQAAAW-QGZVFWFLSA-N	432.343	3.811	30	40	IHEB	
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O	13465439	BYGHDAHGPODUPZ-UHFFFAOYSA-N	445.899	3.855	30	40	IHEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(F)c1	13690346	AJSVMNHVABCCEI-KRWDZBQOSA-N	443.431	3.916	30	40	IHEB	
COc1ccc(-n2nc(-c3nnc(-c4ccccc4)o3)c3ccc(C#N)c(N)c3c2=O)cc1	16217537	YMNZLANDLDGLOU-UHFFFAOYSA-N	436.431	3.565	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)o1	20358353	YSXKIBOBRNAHIU-OPAMFIHVSA-N	438.524	3.832	30	40	IHEB	
Cc1ccc(/N=C(/N)NC2=N[C@H](CC(=O)Nc3cc(Cl)cc(Cl)c3)C(O)=N2)cc1	22607485	PDROGIQWKGBPSK-OAHLLOKOSA-N	433.299	3.561	30	40	IHEB	
C=CCc1ccc(OC[C@@H](O)CN2c3cccc4cccc(c34)S2(=O)=O)c(OC)c1	24085584	DHLFEKBKOPPQIW-SFHVURJKSA-N	425.506	3.526	30	40	IHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)c1ccccc1	32634662	IZNININBRXJTNV-WYTBLWCZSA-N	441.361	3.909	30	40	IHEB	
N#CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccc(F)cc2)C(=O)N=C1O	59135682	BIIFVHDXHQQVBW-XNTDXEJSSA-N	444.216	3.997	30	40	IHEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(OC(C)C)cc1	102374822	JKDQLKKHEZDKHW-HOGKFDNTSA-N	446.507	3.831	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCOC)cc1	102433806	XHMPZZNLOLVZPZ-HOGKFDNTSA-N	439.508	3.861	30	40	IHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)o1	102487496	XXZLBFOEAZYFRH-IXBTYZTBSA-N	430.460	3.928	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	102674061	ISLHRHZWFSGYIO-RRQHQGNBSA-N	448.997	3.964	30	40	IHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(O)cc1	170138041	ISBVLSHNFAFGOC-FQEVSTJZSA-N	440.452	3.694	30	40	IHEB	
C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(OCC)c1OCC(=O)OC	408854075	XAWJVFLSKGZWBR-KKFCEXPNSA-N	432.542	3.678	30	40	IHEB	
Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1ccc(C#N)cc1	408911984	PGHGZUDJKAJEEU-SRZZPIQSSA-N	428.423	3.771	30	40	IHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3ccccc3C)cc2)cc1	409015230	AXKHOBVGUXGXFR-BUVRLJJBSA-N	437.521	3.633	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCc3ccco3)C2=O)cc1OCC	409210313	JZEGPMOHTNFNAJ-UNOMPAQXSA-N	442.493	3.596	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(OC)cc1	4144809	VVPVYVWYHMUJEO-INIZCTEOSA-N	425.558	3.963	30	40	IHEB	
COc1cc(/C=N/N=c2/scc(-c3ccc([N+](=O)[O-])cc3)n2C)cc(OC)c1OC	4453595	YJJZRTCUOGICII-KYPJYIKXSA-N	428.470	3.622	30	40	IHEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)c3ccc(Br)cc3)S2)cc1	9971538	JKGGMVQHLCKETR-RYFGYPJOSA-N	446.326	3.652	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)c(C)c1	13427161	LIYHPETVYDFFKN-JOCHJYFZSA-N	438.524	3.542	30	40	IHEB	
CCCCn1c(CSc2nc(C)c(C)c(C)c2C#N)nc2cc(S(N)(=O)=O)ccc21	21410211	FQNTXPHRIKSCFZ-UHFFFAOYSA-N	443.598	3.968	30	40	IHEB	
COc1cc(/C=N\O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	100250270	JPXWXDKHQGVTLP-IUXPMGMMSA-N	428.182	3.595	30	40	IHEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1	102169901	NUWKPBJRAFOJOU-MOBKVPTQSA-N	440.515	3.844	30	40	IHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102623818	OEZQDNVQZAFVNF-GHNGSUTGSA-N	425.397	3.725	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1	102690888	QNYDQIPPSWHNMJ-HOGKFDNTSA-N	440.515	3.986	30	40	IHEB	
COc1cccc([C@H]2C3=C(N=C4C2=C(O)N(C)C(=O)N4C)c2ccccc2C3=O)c1OC	102875728	AVTIOJJCYIKZNV-INIZCTEOSA-N	431.448	3.574	30	40	IHEB	
CCOC(=O)COc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1	1531384172	VYDUFKAKJAAORD-WGOQTCKBSA-N	427.460	3.888	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(F)cc1	4766723	ZBENHSAYFWWXHA-WHIIXXIBSA-N	441.499	3.925	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(OC)cc2)cc1	6156997	ZXPPCUMGQXIGHS-QFIPXVFZSA-N	430.460	3.877	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OC)c(F)c3)cc21	9171221	JFMSUGVMXPIQBE-UHFFFAOYSA-N	434.489	3.573	30	40	IHEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9174053	GIQMWQAOWAYPCM-VZCCSQPZSA-N	444.827	3.535	30	40	IHEB	
C=CCNc1nc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cs1	9285779	KZKUVULHKWISRJ-UHFFFAOYSA-N	439.493	3.917	30	40	IHEB	
CCCC(=O)C1=C(c2ccc(OC)c(OC)c2)N(C(=O)CCC)n2c(CC)nnc2S1	9737533	LRXBMDVDVXXEJB-UHFFFAOYSA-N	444.557	3.966	30	40	IHEB	
COc1c(F)c(F)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)c(F)c1F	17096410	YGRWIQXCKOINPW-UHFFFAOYSA-N	429.420	3.800	30	40	IHEB	
CCOC(=O)[C@H](NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1)c1cccc(O)c1	72308962	KDZAHISTULODSS-HSZRJFAPSA-N	446.507	3.504	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1	101287941	SRHJQMSPAHQLST-AYWGPLOBSA-N	443.503	3.960	30	40	IHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c1	101314017	ZYCZDIQXFPFVEO-AYWGPLOBSA-N	443.503	3.960	30	40	IHEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOC)ccc1O	102528695	HHWQQLCFRWSXAM-LFVOPCPISA-N	431.872	3.512	30	40	IHEB	
C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21	408610978	VGTNUJOLSCPDCF-UHFFFAOYSA-N	431.279	3.573	30	40	IHEB	
C/N=C1/S/C(=C\c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)N1C	408855377	CRGZFBMSTNICIC-QIHNDPBESA-N	445.928	3.898	30	40	IHEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cc(=O)n2ccsc2n1	2637562	HOWFLSAGKPAZRQ-UHFFFAOYSA-N	439.566	3.967	30	40	IHEB	
CCOc1ccc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)cc1	8836172	MOESBBIFKNMYHG-MZJWZYIUSA-N	430.512	3.833	30	40	IHEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1F	9353820	XVAAHCCSTRKUCZ-NRFANRHFSA-N	444.478	3.892	30	40	IHEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)c(OC)c1OC	18197923	FEHMPLQNCVFKOF-BLVKFPJESA-N	438.509	3.781	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(F)cc1	102542618	CIUVMKFDAHHRAB-MOBKVPTQSA-N	440.515	3.906	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccco2)nc1C	102875916	HBVVFYANUPSIMU-UYTDBDHRSA-N	438.461	3.766	30	40	IHEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1	242437266	BVQFFRJVCHXGGN-QWFCFKBJSA-N	448.338	3.770	30	40	IHEB	
C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl	408570127	ZQIJFKGYSLCOSM-SQMWVJLWSA-N	439.899	3.959	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OC	409128247	DILGTQIBLZEFMU-ATVHPVEESA-N	426.881	3.761	30	40	IHEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccccc1OC	3303349	WIOBSUOXRFQYOO-UHFFFAOYSA-N	428.489	3.922	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1OC	8740798	SOHVKWLJLKTVMY-OAQYLSRUSA-N	430.460	3.877	30	40	IHEB	
C=C(C)Cn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc3c(c2c1=O)CCC3	13566212	AURRAYGBBVEFNB-UHFFFAOYSA-N	427.551	3.959	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(O)c(O)c2)cc1OC	18197683	IFSVTXKPPSYBTL-RBZFPXEDSA-N	449.463	3.502	30	40	IHEB	
COc1cc2c(cc1OC)CN(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]13)CC2	35363897	RVNNKVFSKICXBT-NYYIZYJPSA-N	441.568	3.589	30	40	IHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101309383	LJZLHCFNFFZWAL-SJYAKKJOSA-N	448.997	3.801	30	40	IHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101316956	NIGPHYRLZOXEBW-HFXWAVGVSA-N	428.579	3.727	30	40	IHEB	
CCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@@]32C)O1	253503999	KPMVTEIRVTYPFF-LZWHEALWSA-N	428.525	3.538	30	40	IHEB	biogenic
C=CCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1ccco1	1036092	NYLSJXSLIOQAJF-UHFFFAOYSA-N	431.481	3.512	30	40	IHEB	
N#Cc1c(N)n(CCNC(=O)c2ccc(Cl)cc2Cl)c2nc3ccccc3nc12	2268967	VLQBXWGBKUXRJN-UHFFFAOYSA-N	425.279	3.775	30	40	IHEB	
CNc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1[N+](=O)[O-]	9493115	KAPZYZZRSYUZPQ-VZUCSPMQSA-N	441.465	3.604	30	40	IHEB	
CCN(CC)c1cnn(C/C(=N\OC)c2ccc(Cl)cc2)c(=O)c1Br	12858760	QPBPIYCOGJHMSC-KGENOOAVSA-N	427.730	3.556	30	40	IHEB	
Cc1c(Cl)c(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc2ccccc12	15545744	MRBHRQIFVXLJFV-UHFFFAOYSA-N	440.956	3.575	30	40	IHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	33858354	CYVKASWSQYDOFL-NRFANRHFSA-N	425.441	3.789	30	40	IHEB	
CC(=O)C(C(C)=O)C1=C/C(=N\S(=O)(=O)c2cc(C)c(C)cc2C)c2ccccc2C1=O	102628946	SHWAMJKELIUPMS-NJNXFGOHSA-N	437.517	3.707	30	40	IHEB	
N#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1	8825255	SVPRVIDYJHWNIH-UHFFFAOYSA-N	439.471	3.913	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	12042530	UWNSFKZVQSPLFW-GKVQKNEHSA-N	428.535	3.851	30	40	IHEB	
CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3	12140883	YKIYFXIJKHRIOV-UHFFFAOYSA-N	436.537	3.928	30	40	IHEB	
C[C@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2[N+](=O)[O-])C1	12546801	FNIWRMKYTDOWGE-IYBDPMFKSA-N	436.468	3.744	30	40	IHEB	
C=CCn1c(SC[C@@H](O)COCc2ccc3c(c2)OCO3)nnc1-c1ccc(F)cc1	24096164	BXYCFAIBTDKBLM-SFHVURJKSA-N	443.500	3.669	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	101317330	SMDMXUJVZPSMEZ-SCQYRGFBSA-N	434.970	3.574	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102727951	NLTVWWZAQJGFEL-WOOAAIBNSA-N	438.411	3.766	30	40	IHEB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]([C@@H](C#N)C(N)=O)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1	118920562	HYBIAAFEZDJSJS-RQBCNYEWSA-N	440.584	3.937	30	40	IHEB	
C=CCOc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1	218261568	LEWHTXQMKNBAET-UHFFFAOYSA-N	428.432	3.675	30	40	IHEB	
Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1	408720011	VOEMADCNLPYTMM-VUUXHMSQSA-N	438.439	3.653	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1CC	409347472	QDCLUXFTJSOMAT-UHFFFAOYSA-N	449.580	3.996	30	40	IHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1cccc(C)c1	409409085	MUHRWSRSUNLSEV-HTUUBCJYSA-N	444.487	3.754	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccccc1OC	3318004	FLQBBCGJRRPVSU-UHFFFAOYSA-N	438.509	3.657	30	40	IHEB	
COC[C@H](C)n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2ccccc2c1=O	3403259	CIXIIAQZHUAIPT-ZDUSSCGKSA-N	442.928	3.860	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(C)cc1	6785248	DVZLXSIVHJWYSF-WOOAAIBNSA-N	427.570	3.832	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3cccs3)ccc2O1	8441629	VXQFKJGCCBCXHX-PSGMQZRDSA-N	425.506	3.829	30	40	IHEB	
C=CCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OCC)c1OCc1ccccc1	8451874	XHRYWRSQXSVGQD-UHFFFAOYSA-N	434.492	3.827	30	40	IHEB	
C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	9136399	JAXDNUBPRHWJJJ-UHFFFAOYSA-N	434.861	3.675	30	40	IHEB	
O=[N+]([O-])c1cc(-c2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)o2)ccc1Cl	9236022	DNEPJOGWPFLSSV-RMORIDSASA-N	446.826	3.720	30	40	IHEB	
CNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(C#Cc3cccc(C(=O)OC)c3)c2)cc1	12916547	LWTBQGPFRAYXEC-DTQAZKPQSA-N	438.483	3.885	30	40	IHEB	
COc1ccc(-c2csc(C3=C(N)N(/N=C/c4c[nH]c5ccccc45)CC3=O)n2)cc1	13549332	SGSHJNKWEZGAPQ-KBKYJPHKSA-N	429.505	3.846	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)cc1	19898829	SZBLWUMUPLXOQD-OAQYLSRUSA-N	426.488	3.754	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)O)cc1	102881266	NXVCPCJMPJPQEQ-WOOAAIBNSA-N	429.856	3.635	30	40	IHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102883903	DHLJZMXTBHFYOZ-MRJHHRETSA-N	446.463	3.612	30	40	IHEB	
NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc1	408964348	QYHROUZAFGLKRY-QUXILYDTSA-N	433.489	3.948	30	40	IHEB	
CN(C)c1ccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1	409385643	ISLGVKLZEDNKSO-UCQKPKSFSA-N	446.345	3.503	30	40	IHEB	
COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2C[C@H]2CCCO2)cc1	3222534	UXEJOFRGKYVGHF-HXUWFJFHSA-N	449.536	3.735	30	40	IHEB	
C=CCn1c(COc2cc(C)ccc2C)nnc1S[C@H](C)C(=O)Nc1nnc(C)s1	9304069	OWMFNBZUGYZDLU-CQSZACIVSA-N	444.586	3.939	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl)c1cccs1	9424989	FRNVARJLBZXDTF-MRXNPFEDSA-N	442.320	3.642	30	40	IHEB	
C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)c2cccnc2)CC1	72345250	BGETVMUOAAWDHE-UHFFFAOYSA-N	440.547	3.911	30	40	IHEB	
CCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccccc1OC	96837274	ITHGNSDROBQMMA-MLSMKVKPSA-N	442.497	3.974	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)c1	102484056	ZGWJSHMZTUDSID-MOBKVPTQSA-N	431.492	3.712	30	40	IHEB	
COC(=O)C[C@@H]1S/C(=N/c2cccc(OC)c2)N(CCc2c[nH]c3ccccc23)C1=O	103441666	DGVNUEVQIKKUFH-XUKXGFMLSA-N	437.521	3.914	30	40	IHEB	
CC(C)C[C@@H](NC(=O)Nc1cccc(C#Cc2ccccn2)c1)c1nc(-c2nc[nH]n2)no1	543876556	SNIYPDGMMNFASC-LJQANCHMSA-N	442.483	3.558	30	40	IHEB	
N#Cc1c(NC(=O)COC(=O)c2cncc(Br)c2)sc2c1CCCCC2	3248202	AOLNXNNJPMRLBZ-UHFFFAOYSA-N	434.315	3.842	30	40	IHEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c(OC)c1OC	8917949	NASITEJAESICPZ-GRSHGNNSSA-N	428.437	3.659	30	40	IHEB	biogenic
COc1ccccc1[C@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1Cc1ccco1	9089150	JTRSKSMUPFYQEM-FQEVSTJZSA-N	434.404	3.975	30	40	IHEB	
COc1cc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)ccc1O	13080585	VHNIPJLMLBJSJQ-NPMABZOXSA-N	433.508	3.957	30	40	IHEB	
N#CC1(NC(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)CCCCC1	13985823	XKSPTTHMAWMYGQ-BANKROOTSA-N	437.378	3.996	30	40	IHEB	
C=CCC1(CC=C)CCN1C(=O)[C@@H](C)N1CC2(CCOCC2)Oc2ccc(C)cc2C1=O	19218633	PINDLMCZOCXHKN-HXUWFJFHSA-N	438.568	3.891	30	40	IHEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1	22124251	LVIVRTLEWDVYFY-WAIKUNEKSA-N	438.484	3.807	30	40	IHEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O	24003556	DATVERQINYYHSE-VVBVEJPTSA-N	448.976	3.712	30	40	IHEB	
N#Cc1cc2c(nc1N1CCN([C@@H](C(=O)O)c3c[nH]c4ccc(Cl)cc34)CC1)CCCC2	32100310	JVUGEEUTLOCLEO-JOCHJYFZSA-N	449.942	3.915	30	40	IHEB	
CC1CCN(c2ccc(C(=O)N3CCN([C@@H](C#N)c4ccccc4)CC3)cc2[N+](=O)[O-])CC1	49581239	RPBRAZPYSNTGDU-DEOSSOPVSA-N	447.539	3.854	30	40	IHEB	
COc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1OCC(=O)Nc1ccccc1Cl	57619048	AFRNKIZSULHGEU-UFFVCSGVSA-N	431.905	3.811	30	40	IHEB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1ccccc1SCCC#N	95953495	PXIOOHNCPOKINH-UHFFFAOYSA-N	434.447	3.947	30	40	IHEB	
CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)CS/C2=C/C(=O)C(C)(C)C)cc1	97664763	QKEZLEMIMCLXAZ-UDWIEESQSA-N	432.542	3.614	30	40	IHEB	
C#CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c3ccccc3ccc21	100893764	CQSIQOVXDZGXEC-QPLCGJKRSA-N	439.496	3.884	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1	102886601	FBJUASGXJXIHBF-ZHHPLPSFSA-N	444.487	3.729	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OCC)c(F)c3)ccc21	9167242	LVKLEMVHEVVWSE-UHFFFAOYSA-N	448.516	3.963	30	40	IHEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(C)cc4C)c(-c4ccccc4)cn23)n(C)c1=O	10271925	AQRIFXZTQNGNDQ-UHFFFAOYSA-N	425.492	3.608	30	40	IHEB	
O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2ccncc2)N1Cc1ccco1	12195148	OTQXZBYEFUKSSQ-VOSQQLOXSA-N	435.465	3.660	30	40	IHEB	
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(SC)cc1)C1=C(C[C@H](C)CC1=O)N2	14165141	KCGDAALMEJVRFC-BBATYDOGSA-N	430.555	3.533	30	40	IHEB	
CC1(C)CC(=O)C2(OC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)C(=O)C1	34771976	AGZPMZAXYMKWSC-HXUWFJFHSA-N	427.453	3.754	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(F)ccc21	100874405	ZJVVHAGLLDBJLX-LNVKXUELSA-N	447.557	3.800	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1	102437305	JRGKTUKHXNSBGM-NHFXJNLRSA-N	428.916	3.722	30	40	IHEB	
C=CCOC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl	102846719	FIVWWYSCGLNNRD-XGLYMSSLSA-N	428.910	3.878	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1O	408761543	FSYKMGOYXYHWMM-LFIBNONCSA-N	441.281	3.858	30	40	IHEB	
CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCc1ccc([N+](=O)[O-])cc1	409328774	ARRBUKCYYKFEPP-JMIUGGIZSA-N	431.495	3.767	30	40	IHEB	
COC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc(-c2ccc(OC)cc2)n1C	2207039	JEXYSFCDXCZSPP-HAVVHWLPSA-N	431.905	3.835	30	40	IHEB	
C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)/C(C)=C/C)[C@H]12	8878422	SRYAYZOSNMNVNQ-DQSJLESMSA-N	442.508	3.540	30	40	IHEB	biogenic
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)cc1	8903974	SKHZJMQFMOGATC-YDJIHCHBSA-N	428.554	3.910	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccc(OC)c(OC)c1	8951535	QXRQXHLJXPXXNU-JOCHJYFZSA-N	439.508	3.935	30	40	IHEB	
COc1ccc2[nH]cc(CCNC[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)c2c1	9046074	IIQOLWFLRVBOEA-STAAVOPWSA-N	438.568	3.836	30	40	IHEB	biogenic
COC(=O)c1ccc([C@@H]2NC(=O)N(c3ccc(C#N)cc3)C(C)=C2C(=O)OC(C)C)cc1	11562118	SBZRGMSLYSAXER-NRFANRHFSA-N	433.464	3.841	30	40	IHEB	
COC(=O)CSCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	12872793	SWMNJCHAFXNFGX-PDUMRIMRSA-N	434.598	3.725	30	40	IHEB	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OC)c1OC	20191587	XUJSFGLFUVOCPZ-IBGZPJMESA-N	444.553	3.685	30	40	IHEB	
COc1ccc(OC)c(-c2csc(NC(=O)C3CCN(c4ccc(C#N)cn4)CC3)n2)c1	24715360	NYZKRXJPJYYDKN-UHFFFAOYSA-N	449.536	3.949	30	40	IHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc6c(c5)OCO6)CC4)[C@H]3C[C@@H]12	61991170	HFHCYGOTYVAQTL-WGFBCYIXSA-N	438.568	3.852	30	40	IHEB	biogenic
C#CCOc1c(Br)cc(Br)cc1/C=C1\SC(=S)NC1=O	408531369	PNSCHRMXPSNLKU-YHYXMXQVSA-N	433.146	3.712	30	40	IHEB	
COc1ccc(Cc2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)cc1OC	408637469	KWGZCMLVCZSBNK-UHFFFAOYSA-N	444.900	3.933	30	40	IHEB	
N#Cc1c(/C=C\c2cccc(Br)c2)c(C(=O)O)nn(-c2ccc(F)cc2)c1=O	409207002	YGOUIUXJJCKXIA-WTKPLQERSA-N	440.228	3.874	30	40	IHEB	
CNC(=Nc1ccc(OC)cc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	852420	LFEWVTHYOLYIOA-MRXNPFEDSA-N	448.342	3.730	30	40	IHEB	
COc1c2c(c(OC)c3occc13)O[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)CC2=O	1745911	YOOBVPCHJTZLKY-ZDUSSCGKSA-N	432.244	3.937	30	40	IHEB	biogenic
CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Br)cc(OC)c3O)cc2)CC1	4120986	XFCGHTXAQMEXIS-OEAKJJBVSA-N	446.345	3.973	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1	8926849	VGHONIAQXJZECM-LJQANCHMSA-N	431.872	3.582	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccccc1F	9263868	RVCDHCWVXHCUND-UHFFFAOYSA-N	425.489	3.959	30	40	IHEB	
C[C@H](OC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)C(=O)NC1(C#N)CCCCC1	9463661	LOLLSUZMIQHRCF-KRWDZBQOSA-N	432.476	3.640	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C	33936404	BCXXITKLCFHEPT-XWRIVVANSA-N	441.524	3.650	30	40	IHEB	
CC(=O)c1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1	34854198	FZQQXTLVOLBRFL-INIZCTEOSA-N	436.581	3.708	30	40	IHEB	
CCN1C(=O)[C@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972834	BIJPAVZCALRXLG-UHHPSXQGSA-N	439.356	3.830	30	40	IHEB	
C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408566852	PNCQMBCQSMEGCO-PJGWKRMOSA-N	449.507	3.705	30	40	IHEB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1C	408590000	NUPGCYTXCGELAP-XYZXKQHYSA-N	448.479	3.542	30	40	IHEB	
CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCC#N	409038960	GAYIKAXMZORDKV-VBKFSLOCSA-N	428.311	3.956	30	40	IHEB	
COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)[nH]c(=O)c32)c1	959785	SHQYVQDBKJLVSX-MRXNPFEDSA-N	427.526	3.710	30	40	IHEB	
CCOc1cc(/C=N/Nc2cccc(C(=O)O)c2)ccc1OCC(=O)N1CCCCC1	5163288	ZMONBZDQTDCXJT-BUVRLJJBSA-N	425.485	3.621	30	40	IHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1ccc(Cl)cc1Cl	9302995	BYJVCJOWZCJPST-NGSWGXEISA-N	441.361	3.909	30	40	IHEB	
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(\C)c2ccccn2)cc1	9440532	MFRJQTDSEAKBLD-HYARGMPZSA-N	441.469	3.635	30	40	IHEB	
N#Cc1cnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nc1N	9949856	GLMRAFNRYOVOOP-ZDUSSCGKSA-N	426.552	3.523	30	40	IHEB	
COc1cccc(N(CC(=O)Nc2cccc(C#N)c2)CC(=O)Nc2cccc(C#N)c2)c1	12755564	SJGDSEDGETUAEE-UHFFFAOYSA-N	439.475	3.522	30	40	IHEB	
COc1ccccc1N1CCN(C(=O)CSc2nc3c(C)cccc3cc2C#N)CC1	13503485	BAZZVBRQDLLCPX-UHFFFAOYSA-N	432.549	3.864	30	40	IHEB	
C/C(=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1)c1ccc(Br)cc1	15012189	IGCKOAZNRTUZIA-ZVHZXABRSA-N	430.354	3.671	30	40	IHEB	
C#CCOc1ccc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4cccs4)n3)C2)cc1OC	19550157	VYJFYIDBTFKQGI-GOSISDBHSA-N	435.549	3.899	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	102803735	XXMSPOIFWVUQQP-YDJIHCHBSA-N	431.404	3.625	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1	102932521	OVRZEWSEIOLBNL-SELCWUDQSA-N	430.298	3.826	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2C)n(Cc2ccc(F)cc2)c1C	9991664	UGSXVXWJFUITMI-UHFFFAOYSA-N	438.532	3.901	30	40	IHEB	
CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2CC)cc1	13423930	TWSJJDSJOYUELN-FNWSHLARSA-N	441.509	3.764	30	40	IHEB	
C[C@@H](N1C(=O)NC(=O)/C(=C\c2ccccc2OCC#N)C1=O)C12CC3CC(CC(C3)C1)C2	16576081	IAVMJBOYQOWAFQ-KIEYOYQXSA-N	433.508	3.656	30	40	IHEB	
CCOc1cc([C@H]2N=C(NC#N)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	16688191	UXWVIWNAEGEDME-JOCHJYFZSA-N	449.467	3.506	30	40	IHEB	
COc1cc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)c2cc1OC	38655014	IZUIDZLBFXUWPK-UHFFFAOYSA-N	448.498	3.796	30	40	IHEB	
C#CCOc1ccc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc1OCC	57760532	ZPKPGNKHUHJHBA-OAQYLSRUSA-N	444.535	3.622	30	40	IHEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)ccc1O	408702471	DTPGFDWDADAZBX-IBGZPJMESA-N	431.510	3.856	30	40	IHEB	
Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2N2CCCCC2)cc1	7104775	YFXDTCDOULJUES-JOCHJYFZSA-N	426.590	3.713	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3cccs3)ccc2O1	8441630	VXQFKJGCCBCXHX-RISOHXOYSA-N	425.506	3.829	30	40	IHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1	8816972	KGQZIOKAOQLHNS-MRJHHRETSA-N	426.488	3.598	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1	9044683	PAWBCJVYVQQKKE-QFIPXVFZSA-N	438.524	3.622	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	9301997	OGMUNBJEDVXXIL-LFVOPCPISA-N	443.887	3.622	30	40	IHEB	
N#Cc1ccc(OCCOC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)cc1	11718215	GEJBGZJNGGKKPV-UHFFFAOYSA-N	434.423	3.951	30	40	IHEB	
C[C@H](N1C(=O)NC(=O)/C(=C\c2ccccc2OCC#N)C1=O)C12CC3CC(CC(C3)C1)C2	16576083	IAVMJBOYQOWAFQ-DLANSNEZSA-N	433.508	3.656	30	40	IHEB	
COc1ccc(/C=C/C(=O)/N=C(\S)Nn2c(C)nnc2SCc2ccccc2)cc1	19630274	MZCBOZMKAOAFES-JLHYYAGUSA-N	439.566	3.957	30	40	IHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Br)cc2)o1	101069870	YQCTWRHSFARBKJ-UYTDBDHRSA-N	440.253	3.767	30	40	IHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4c(F)cccc4F)n(CC(C)C)c3nc12	102471762	OOKFMEOGCBKRCS-ANYBSYGZSA-N	447.445	3.505	30	40	IHEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(O)c3)ccc2O1	102771365	XOTNVCWDHJNBHT-SJKYFALESA-N	431.444	3.931	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(F)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225670975	IIECWERMUFMHTP-WOIUINJBSA-N	433.501	3.536	30	40	IHEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1	242677013	SUOWQHKOZZZXFF-WAOWUJCRSA-N	435.929	3.742	30	40	IHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccc(F)c(F)c2)cc1	584906796	RNROYTQVTVRROJ-YSEUCIAXSA-N	433.480	3.520	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1OC	2446111	JEHYFLVPPSSEIQ-UHFFFAOYSA-N	438.509	3.642	30	40	IHEB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3ccccc3C#N)C2=O)cc1	3376960	ZVPANRKSZOIIIF-UHFFFAOYSA-N	427.460	3.571	30	40	IHEB	
COc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(\C)c3ccc(Cl)cc3)S2)cc1	9059194	KVWLISQWCUPDEW-VJUVOTIISA-N	430.917	3.689	30	40	IHEB	
COc1ccc(Cl)cc1N1/C(=N/C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21	9579574	HIMZMMQCWTUDBM-VXHFXFQXSA-N	442.990	3.530	30	40	IHEB	
N#Cc1c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)sc2c1CCC2	9632059	CYFIFTVCTKGPSX-FQEVSTJZSA-N	441.512	3.954	30	40	IHEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCc2ccccc2C1	12421175	AKBPVKRSYXIBRI-UHFFFAOYSA-N	434.521	3.560	30	40	IHEB	
CCc1ccc([C@@H](C)NC(=O)CN2C(=O)CS/C2=C\C(=O)c2ccccc2OC)cc1	13063199	WWRXYBGTZSFJMN-ACMDDDSKSA-N	438.549	3.735	30	40	IHEB	
Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(C)n1Cc1ccco1	23865757	NBUOYTXYMLLVND-MDZDMXLPSA-N	428.536	3.976	30	40	IHEB	
COc1cc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(C)cc4)CC3)c2cc1OC	44167479	LMCUYSZJWHXIDL-UHFFFAOYSA-N	444.535	3.965	30	40	IHEB	
O=c1cc(CN2CCN(c3ccccc3)CC2)occ1OC/C(O)=N/c1ccccc1F	56949947	XHMPVVPCWMWPDC-UHFFFAOYSA-N	437.471	3.768	30	40	IHEB	
C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1	224630620	DXKYIUWVWGLJMZ-UHFFFAOYSA-N	446.308	3.847	30	40	IHEB	
CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCC(=O)OC	408931463	MAYBHSQGULESHH-ZVHZXABRSA-N	432.904	3.878	30	40	IHEB	
C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	409064739	FRLOXDUAFWMARS-XSFVSMFZSA-N	448.475	3.664	30	40	IHEB	
CCOc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409340900	BPFACSXJRWYTRR-UHFFFAOYSA-N	432.274	3.544	30	40	IHEB	
COc1cc2c(cc1CN1CCC[C@@H]1c1ccnc(Nc3ccc(C#N)nc3)n1)OCO2	585293026	CATDRZPBHYINJE-LJQANCHMSA-N	430.468	3.561	30	40	IHEB	
COc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(C#N)cc3)C2)cc1	4237063	PRBLOWOKRZEXOQ-GHTZIAJQSA-N	425.488	3.655	30	40	IHEB	biogenic,in-vitro
FC(F)(F)c1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1	6473872	XQTCSIVPAAYXDN-AFUMVMLFSA-N	443.433	3.917	30	40	IHEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1	9046327	RAOPWVQTHSSRIA-LJQANCHMSA-N	438.553	3.543	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2	9290046	CWWFKHCYOVEPFK-AWEZNQCLSA-N	438.509	3.988	30	40	IHEB	
CCc1ccc(N2C(=O)[C@H](/C=N/c3cccc(Br)c3)C(=O)NC2=S)cc1	9323909	BPCJOEXJTAOLSZ-BTZNOAQDSA-N	430.327	3.778	30	40	IHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)C1CCCCC1	13555570	JWRXGQLYYRVUMQ-OVGZCAFISA-N	426.991	3.517	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1	33834367	NAMNWSRSYWTPFU-LWLIDHTLSA-N	431.916	3.906	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)c1	95483370	AMWSSRPPFQKLOU-JOCHJYFZSA-N	431.492	3.869	30	40	IHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101309408	LPWKAENCBFYLIM-ANUZPMASSA-N	428.579	3.538	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	101317298	KNHSERQPGWOHCF-OOADYSHXSA-N	426.991	3.912	30	40	IHEB	
N#CCc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1	226062568	OIRXKWHOFPDYQI-UHFFFAOYSA-N	429.517	3.854	30	40	IHEB	
COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OCC(=O)O	408931086	GZQNBEJEYHVJHZ-WSDLNYQXSA-N	449.301	3.508	30	40	IHEB	
N#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409408788	ZJIKYIOCLMNNCS-UHFFFAOYSA-N	425.404	3.756	30	40	IHEB	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1	9359266	KQHXENJUAYRPLZ-LJQANCHMSA-N	429.538	3.633	30	40	IHEB	
Cc1cc(Br)ccc1NC(=O)CN(C)CCC(=O)Nc1ccccc1C#N	12772621	LGPNHQIRMIDGJT-UHFFFAOYSA-N	429.318	3.528	30	40	IHEB	
CC1(C)CN([C@H](Cc2ccccc2)C(=O)N/C=N/OCc2ccc(F)cc2Cl)C1=O	12856912	MFIMRDYJABQNHY-LJQANCHMSA-N	431.895	3.535	30	40	IHEB	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSCC)[C@H]1c1cccc([N+](=O)[O-])c1	19923917	PLVIGTHZDDHBIJ-FQEVSTJZSA-N	446.525	3.855	30	40	IHEB	
N#CCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1	20857227	VLFMNICGOIPYLO-UHFFFAOYSA-N	432.929	3.664	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC	32186353	MTHQWKUEBVNZTA-LICLKQGHSA-N	438.867	3.644	30	40	IHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(F)c(F)c1F	32777009	ZKDABMFQVSEPFF-UHFFFAOYSA-N	439.507	3.641	30	40	IHEB	
C#CC(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NCc1ccc(F)cc1)c1ccccc1F	35310994	ZLXFCCAYXJUSTG-DEOSSOPVSA-N	448.425	3.717	30	40	IHEB	
COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)ccc1OCc1c(F)cccc1Cl	97942977	WOEURVBSWIQASJ-UXBLZVDNSA-N	433.819	3.687	30	40	IHEB	
COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)NC(C)C)cc2)C1=O	100274702	CWYLWSQTQJFCEP-HMAPJEAMSA-N	448.519	3.776	30	40	IHEB	
CN(C)c1ccc(/C=C2/C(=O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)s1	101099597	MYTJFOPYGNKTSB-AQTBWJFISA-N	425.535	3.637	30	40	IHEB	
C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1cccs1	1075130	BTMUIAIHNHORNA-UHFFFAOYSA-N	443.573	3.773	30	40	IHEB	
CN(C)c1ccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1	2336075	FRIWWWLSWPWUAJ-JFLMPSFJSA-N	441.539	3.787	30	40	IHEB	
COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)cc1	9127719	YPPPLQYWFBIRAC-UHFFFAOYSA-N	429.542	3.517	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	9380369	FJVMUJPTPLWSEP-IFXJQAMLSA-N	429.494	3.523	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OC(C)C)cc1	20219457	PPSHPMWVJYMYMU-NRFANRHFSA-N	426.513	3.987	30	40	IHEB	
BrC(/C=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1)=C\c1ccccc1	30878025	DYSATKKKJCNJOD-JXUJGAQVSA-N	442.365	3.906	30	40	IHEB	
C#CCOc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(OC)nn2)cc1OCC	32089607	CXGIEBMTURXOLI-MRXNPFEDSA-N	433.468	3.514	30	40	IHEB	
CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N1CCC[C@H](COC)C1	101434151	NOCUESQMHUOVFP-LEWJYISDSA-N	439.641	3.543	30	40	IHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1C	102514188	AJSGWLKXZXBYNB-HOGKFDNTSA-N	437.540	3.552	30	40	IHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1OC	102800937	NFBPXBBRECBDCM-MRJHHRETSA-N	425.481	3.934	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H]31	409045916	JUMGDWRKGZQFOC-AAZRBQJISA-N	443.459	3.561	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O	409309275	DSZGLHWBBGKZID-UHFFFAOYSA-N	429.318	3.765	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1	409355623	DKIIQWOMPOEWGS-UHFFFAOYSA-N	434.383	3.611	30	40	IHEB	
Cc1ccc(S(=O)(=O)OC[C@H]2CCC[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	1564045	BVGHCLAQJTYFHB-RTBURBONSA-N	438.567	3.831	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1ccccc1	3485355	IHYGHWKRGRYYMW-UHFFFAOYSA-N	433.537	3.754	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1	20132209	RYDVOZCPAJIIEG-JOCHJYFZSA-N	438.524	3.624	30	40	IHEB	
C[C@@H]1CCc2c(sc(NC(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)c2C#N)C1	32674699	CIDDSWVAWOCILT-CQSZACIVSA-N	449.573	3.923	30	40	IHEB	
C=CCN(C(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1nc2ccccc2s1	32772690	TVMVEOYPCFWFAH-NPMXOYFQSA-N	440.569	3.952	30	40	IHEB	
CCOc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1	36308249	AWEXBEURASQCIE-KRWDZBQOSA-N	438.597	3.904	30	40	IHEB	
CCCCOc1cccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310323	CUZGQJWMEOYCIY-LPDJZZSPSA-N	444.578	3.781	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)N[C@@H](C)CCC)cc1)S(=O)(=O)c1ccc(OC)cc1	224484882	MBUIDNXJRQHPID-SFHVURJKSA-N	430.570	3.991	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1	8744012	XPHKUKXNMLBIOC-NHFXJNLRSA-N	428.916	3.722	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1	9041818	ZGYNSHSDZAREQR-MOBKVPTQSA-N	440.515	3.988	30	40	IHEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	13563504	CLCMJUAVHLCJLF-HMAPJEAMSA-N	444.927	3.860	30	40	IHEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)C1=C(CCCC1=O)N2	16959796	ZKAXYLKTNRMIRJ-QGZVFWFLSA-N	425.510	3.630	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc([N+](=O)[O-])c1	20171471	JJRUZSIACDAMHE-FQEVSTJZSA-N	441.484	3.806	30	40	IHEB	
O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)occ1OC/C(O)=N/c1ccccc1	56949799	MSDZNOANMUJJOM-UHFFFAOYSA-N	437.471	3.768	30	40	IHEB	
CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1C(=O)C#Cc1ccccc1	72233860	VUSUAOMHUHRQGO-QFIPXVFZSA-N	448.519	3.865	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(F)cc1	102542610	CIUVMKFDAHHRAB-HOGKFDNTSA-N	440.515	3.906	30	40	IHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccccc1	102962229	DLNFNPSYBGRKQC-CWJYSFMFSA-N	425.510	3.850	30	40	IHEB	
CCOC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)c1	408589105	KPXZBEIIKIRQJC-GSBKWPRFSA-N	445.519	3.802	30	40	IHEB	
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2ccccc2C#N)c1	409357461	JGNWTVGQYJFUPZ-UHFFFAOYSA-N	439.475	3.501	30	40	IHEB	
CCCC[C@@H]1C[C@@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	2308887	FKJYQVALTNFPEO-BZNIZROVSA-N	434.148	3.580	30	40	IHEB	
Cc1cc(C)c(S(=O)(=O)Oc2ccc(/C=N/N=C3/NC(=O)C(C)(C)S3)cc2)c(C)c1	3175896	KGJZEXGXUNFHJZ-WSDLNYQXSA-N	445.566	3.711	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2	9463027	RGLNRRFMBTWJQN-OAQYLSRUSA-N	435.407	3.968	30	40	IHEB	
COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2F)cc(OC)c1OC	13568509	GFFFOCPGMKUVHI-CJNGLKHVSA-N	425.456	3.856	30	40	IHEB	
N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1	13805986	JBIIMLBJNKFAJI-IEIQPCSDSA-N	449.535	3.706	30	40	IHEB	
CCOc1ccc(S(=O)(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1OCC	14252951	KWQCOTWJVXKPHI-UHFFFAOYSA-N	427.444	3.833	30	40	IHEB	
CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1	14543796	XSXNMDYPHURREZ-HIXSDJFHSA-N	445.361	3.555	30	40	IHEB	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](c5ccc(=O)oc5)C[C@H]5O[C@@]54[C@@H]3CC[C@]2(O)C1	118930132	SMEFDRPJDZWFRJ-PLNQAMMISA-N	442.552	3.944	30	40	IHEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccc(Cl)cc1	408742838	SXFMCZYVPLMRTC-UMXKZIAQSA-N	436.718	3.869	30	40	IHEB	
COc1cc(OC)c(OC)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O	409138856	IXBLABJQKMJSTE-MFOYZWKCSA-N	432.885	3.766	30	40	IHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CCOC)C2=O)cc1I	409141882	JLDBGTYJWOPCOA-GXDHUFHOSA-N	445.278	3.539	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1	9232963	AJXGBSORLRINRZ-LFVOPCPISA-N	443.569	3.532	30	40	IHEB	
COc1cc(NC(=O)[C@H](C)OC(=O)c2cc(C3CC3)nc(SC)c2C#N)cc(OC)c1	10711665	QBRJTSGMTDBRBY-LBPRGKRZSA-N	441.509	3.754	30	40	IHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1Br	14132679	NIQFPAUABOSORD-RVDMUPIBSA-N	441.281	3.989	30	40	IHEB	
N#Cc1c(N)nc(SCC(=O)NCCc2ccc(F)cc2)c(C#N)c1-c1cccs1	20080618	MUDDAGCHZZCLLF-UHFFFAOYSA-N	437.525	3.726	30	40	IHEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccc(I)cc2)cc1	34714891	IVAPFNIKHNKIDB-RGVLZGJSSA-N	439.322	3.688	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2nccs2)cc1	102800649	AZLNXSPQGZYYTR-HVESIFNPSA-N	437.433	3.686	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NCC(=O)Nc2ccc(C#N)c(Cl)c2)c1	8687757	NIKMUXKMYHHFHW-UHFFFAOYSA-N	434.949	3.601	30	40	IHEB	
C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O	8816365	XPMZEHWAVTYCNF-PXLXIMEGSA-N	439.471	3.692	30	40	IHEB	
C=CCN1C(=O)/C(=C\c2ccc3c(c2)CCN3Cc2ccccc2Cl)C(=O)NC1=S	9190196	POSKLCKKGFGZHH-AQTBWJFISA-N	437.952	3.715	30	40	IHEB	
C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	9263518	FXVWLIOMVZITEO-UHFFFAOYSA-N	438.509	3.811	30	40	IHEB	
O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccccn3)c2ncn1CCc1ccccc1	9281701	MKBTWUVSKAHHJN-MUFRIFMGSA-N	445.486	3.814	30	40	IHEB	
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/C=C/c2ccccc2[N+](=O)[O-])C1=O	9492848	SLYRASLENAQPPW-UNOHDBJASA-N	430.367	3.662	30	40	IHEB	
CCCCCn1/c(=N/C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	11690738	CHKGDWXVYYCGOP-QUPMIFSKSA-N	443.482	3.900	30	40	IHEB	
CCNC(=S)/N=C(\NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1	14729896	DWVOPDQLFVYKSQ-UHFFFAOYSA-N	429.981	3.723	30	40	IHEB	
O=[N+]([O-])c1cc(Br)c(-c2ccc(/C=N\n3cnnc3)o2)c(Br)c1	16430394	YSQYKWGFEWSGEL-DVZOWYKESA-N	441.039	3.854	30	40	IHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)c1ccccc1	32639208	XKPICDOASFVRRL-MYCJLDDUSA-N	441.361	3.909	30	40	IHEB	
CCCCCCCCCCn1c(CN2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C	101461925	PSXSCOQGPRDUHK-LJQANCHMSA-N	431.625	3.949	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCC#N	408785279	XXEPLHPQWHGXRV-DEDYPNTBSA-N	445.475	3.609	30	40	IHEB	
C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409232305	PZBKKTXMCADLEU-XDHOZWIPSA-N	437.452	3.824	30	40	IHEB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(C#N)cc3)cc2)cc1	2659891	IDWCBQBIHQKUFY-UHFFFAOYSA-N	435.505	3.709	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sc3c(c2c1=O)CCC3	9438639	FJOCBVYUDQBXOG-UHFFFAOYSA-N	442.522	3.772	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1	13843565	USLUVVMJKUGGGL-IECUCWQJSA-N	444.534	3.551	30	40	IHEB	
COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)cc1	15227139	YMQYNXDVXWFISZ-XDHOZWIPSA-N	429.457	3.658	30	40	IHEB	
COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)NC1(C#N)CCCC1)CC2	35362594	BDAQQWLMIKAWND-QFIPXVFZSA-N	425.554	3.665	30	40	IHEB	
C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(C2CCCCC2)C1=O	100972892	PNMOXFOKFHWUEL-YFUPBZDXSA-N	431.377	3.790	30	40	IHEB	
O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccccc1	101100251	GEQAJIAIEGEVPI-HVESIFNPSA-N	436.265	3.865	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	101303032	BHCQQVDKQAPDFH-SCQYRGFBSA-N	441.018	3.907	30	40	IHEB	
Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)c1	103932765	NCBLYQXJQPMSAE-XGHQBKJUSA-N	436.537	3.590	30	40	IHEB	
CCOc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])c(OC)cc3OC)S2)cc1	408740339	FPTGVWAVNFIZAA-ZDLGFXPLSA-N	429.454	3.902	30	40	IHEB	
COCCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\c1ccc(OC)cc1	408931058	GPCPPIRGAHMEKI-JDJFWADASA-N	428.510	3.963	30	40	IHEB	
O=C(O)COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br	409044021	NNCRVWBXMCEWOF-IGLQUIOVSA-N	441.097	3.626	30	40	IHEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Cl)c1	13724339	VNXQGZJTTDXQNJ-IBGZPJMESA-N	439.903	3.545	30	40	IHEB	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSCC)[C@@H]1c1cccc([N+](=O)[O-])c1	19923919	PLVIGTHZDDHBIJ-HXUWFJFHSA-N	446.525	3.855	30	40	IHEB	
N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	96346557	SEHURMBCXDCBHO-WOJBJXKFSA-N	428.492	3.868	30	40	IHEB	
CCCCCCCN1C(=O)/C(=C2\SC(=S)N(CC(=O)OC)C2=O)c2ccccc21	101108317	MXFCFHXXQHXFLD-ZCXUNETKSA-N	432.567	3.748	30	40	IHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2)s1	102583519	LTMRDIPFPMGEOS-QPAAHAPSSA-N	433.489	3.796	30	40	IHEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1	408628579	YZALAAVZXVJMPU-UHFFFAOYSA-N	429.325	3.963	30	40	IHEB	
C=CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O	408876739	QQSDUYBVUCPTAY-KAMYIIQDSA-N	445.244	3.819	30	40	IHEB	
C=CCNC(=S)N/N=C/c1ccc(OCCOc2ccccc2CC=C)c(OC)c1	4600018	PJFBWFARVWDCHI-KOEQRZSOSA-N	425.554	3.866	30	40	IHEB	
O=C1CCCC2=C1[C@@H](c1ccccc1C(=O)O)n1nc(SCc3ccccn3)nc1N2	18198836	BCEUKMUSUIPMED-LJQANCHMSA-N	433.493	3.686	30	40	IHEB	
O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1	19368543	FXUVVMQGRSFRQR-QGZVFWFLSA-N	430.254	3.502	30	40	IHEB	
Cc1ccc(OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c(S(=O)(=O)N(C)C)c1	58369044	MJGLANLWGFWQRZ-HYARGMPZSA-N	428.554	3.505	30	40	IHEB	
CN1N=C(c2ccc(S(=O)(=O)N3CCCCC3)cc2)CS/C1=N\Cc1ccccc1	103251028	MIEQWJNTTQDVQB-FCQUAONHSA-N	442.610	3.800	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)O)CC(=O)N2CCc2ccccc2F)cc1	103852022	OSWPRHJVGVINAC-FNWSHLARSA-N	444.484	3.651	30	40	IHEB	
C=CCOc1ccc(CN(C)C(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)cc1	224517013	YFBMSNKQNFMKHI-UHFFFAOYSA-N	428.554	3.762	30	40	IHEB	
C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OCc1ccc(Br)cc1	409046683	LELFLIJBQIJKTF-LICLKQGHSA-N	443.297	3.946	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)nnc1-c1ccccc1O	409412135	RXHCJHHGNYLQFD-UHFFFAOYSA-N	444.900	3.919	30	40	IHEB	
C#CCn1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21	1176570	QYNJJMGLONULAI-WQRHYEAKSA-N	448.276	3.703	30	40	IHEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCC#N	6196135	XKOZHCMFBBWVFN-NRFANRHFSA-N	430.460	3.729	30	40	IHEB	
COc1ccc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1	8456272	OXCULTGVCIXFKL-YDZHTSKRSA-N	430.472	3.578	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1cccnc1	8838349	AOCIQALVMANBDT-JBCNATCCSA-N	449.507	3.600	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9374876	LJIRYUFNSCCBSG-MRJHHRETSA-N	437.496	3.667	30	40	IHEB	
N#CCCN(C(=O)COC(=O)c1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCCO2	9393821	MRSBNHLXYSYEFL-UHFFFAOYSA-N	435.263	3.868	30	40	IHEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(OCC)cc2)c2cc(Br)ccc21	9594433	PXYUSGVDHQUAQM-NRFANRHFSA-N	430.298	3.841	30	40	IHEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccc(C)cc1	13388836	HFGZOKLLCUOUSD-VLZBMTSBSA-N	425.510	3.901	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc3c(c2c1=O)CCCC3	13566208	ZUIXRCOSPRHSKG-UHFFFAOYSA-N	427.551	3.959	30	40	IHEB	
CCOc1ccc(NC(=S)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35314810	CATILWPNDQVVDS-UHFFFAOYSA-N	435.509	3.632	30	40	IHEB	
C[C@@H](NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1)c1ccc(OCc2cccnc2)cc1	57964216	DPGXRZLRFPGOTC-QGZVFWFLSA-N	438.491	3.791	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccccc2)ncc(S(=O)(=O)c2ccc(C)cc2)c1=O	80346073	HDBLQWOAYPLVMS-UHFFFAOYSA-N	440.546	3.546	30	40	IHEB	
CCOc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102804393	MGFKWKXTWZFXSF-SELCWUDQSA-N	426.450	3.775	30	40	IHEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409348633	NYABQZUZSZVKPV-QGZVFWFLSA-N	441.601	3.805	30	40	IHEB	
COC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC	409407097	ZSNZJZBWLCBEDO-UHFFFAOYSA-N	443.459	3.506	30	40	IHEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(C)cc1	6155982	RKESRCWCHIRRQB-UNMCSNQZSA-N	427.522	3.686	30	40	IHEB	
CCOc1cc2c(cc1OCC)CN(CC(=O)Nc1sc3c(c1C#N)CCC3)CC2	7873189	KTGNOKWJPXKBEN-UHFFFAOYSA-N	425.554	3.903	30	40	IHEB	
CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)N2CC)cc1	8834145	FGFZOCMTVWIHGA-RORWIDQYSA-N	445.522	3.838	30	40	IHEB	
CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2C#N)C1=O	9874425	UZVOTUYXKFBLQF-FQEVSTJZSA-N	431.279	3.661	30	40	IHEB	
CC(C)(C)c1ccc(C(=O)CCC(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1	13147959	USUQQISIZUEAMV-UHFFFAOYSA-N	431.492	3.924	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccco1	20290433	XSGYZAHRSIXGKM-OPAMFIHVSA-N	438.524	3.913	30	40	IHEB	
C[C@H]1c2cc(Cl)c(Cl)cc2CCN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1	95413203	RDSRLUBIMNTNOK-ZDUSSCGKSA-N	437.348	3.926	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@H]2CCCC/C2=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	104167590	GISPFVCSQBFBTA-AJNNJPABSA-N	432.458	3.996	30	40	IHEB	
COC(=O)[C@@H](C)Oc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1	1531383365	GWWKVYZVZUODQG-MOROIOLQSA-N	427.460	3.886	30	40	IHEB	
CCOC(=O)c1sc2nc(/C=C/c3ccc(OCC#N)c(OC)c3)[nH]c(=O)c2c1C	9491906	DEQQDAGFWGOLBB-SOFGYWHQSA-N	425.466	3.551	30	40	IHEB	
CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O	10843565	CXIOMCZDGNSGBT-INIZCTEOSA-N	437.110	3.951	30	40	IHEB	
C=CCn1c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nc2ccccc21	12046206	KJQJYVPKZSGHOZ-GOSISDBHSA-N	441.578	3.535	30	40	IHEB	
C=CCc1cc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc(OC)c1OC	72393024	XJLDUEANAYDHGL-NRFANRHFSA-N	446.551	3.957	30	40	IHEB	
CNC(=O)C[C@@H]1S/C(=N/c2ccc(F)cc2F)N(CC2(c3ccccc3)CC2)C1=O	97029934	LBOWOHFXDBYVHT-BLWNTKICSA-N	429.492	3.764	30	40	IHEB	
Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1C	100596903	VQVNQUVGIDYCOK-UQQQWYQISA-N	438.534	3.780	30	40	IHEB	aggregator
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101309385	LJZLHCFNFFZWAL-YMYHBSLRSA-N	448.997	3.801	30	40	IHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc(O)c1	170264008	MWCZALJJSUWLIN-HXUWFJFHSA-N	440.452	3.694	30	40	IHEB	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3[C@H](OC(C)=O)C[C@]4(C)[C@@H](CC[C@H]4C(C)=O)[C@H]3C[C@@H]3O[C@@]32C1	257349403	NYTQPMDIIMFGFG-IKEMUDLGSA-N	432.557	3.839	30	40	IHEB	
CCOC(=O)COc1ccc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1	408931433	LMWBBLZNNNBQFU-OEAKJJBVSA-N	447.329	3.978	30	40	IHEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CCC)C2=O)cc1I	409237019	URNADOAJLMSPDV-GXDHUFHOSA-N	427.263	3.750	30	40	IHEB	
Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1	2415860	VWJXCHFLNCRZML-ZMOGYAJESA-N	431.477	3.783	30	40	IHEB	
C=CCNC(=S)N/N=C/c1ccc(OC)c(CSC2=N[C@@H]3C=CC=C[C@@H]3S2)c1	8781139	RTTRPUQABJMQNX-HFMLIQQESA-N	430.624	3.878	30	40	IHEB	
CCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	13617308	QGZVUABHICNASJ-OAQYLSRUSA-N	443.551	3.902	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccn1	13711749	WQNKJRWKBKRGKQ-QFIPXVFZSA-N	437.540	3.789	30	40	IHEB	
Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCc1ccc(-c2ccccc2C#N)cc1	14201647	RINVLSKNWOIGCZ-QGZVFWFLSA-N	438.578	3.623	30	40	IHEB	
COc1ccc2[nH]cc(CCN3C(=O)/C(=C\C(=O)O)S/C3=N/C3CCCCC3)c2c1	101379732	WBPXABYJEDVKCB-DBPHPPTCSA-N	427.526	3.952	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O	409087136	GLVASHVXNZLPEJ-WJDWOHSUSA-N	442.449	3.813	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cn1	409345762	NPYZXBCQRFBQJT-UHFFFAOYSA-N	437.799	3.733	30	40	IHEB	
Cc1cccc(COc2cc(N(C)C)ccc2C=Nn2c(O)nc3ccccc3c2=O)c1	409360643	BNJFHEINWSNAGX-UHFFFAOYSA-N	428.492	3.938	30	40	IHEB	
N#CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409406967	RVMSCAIFDCXKJG-UHFFFAOYSA-N	425.404	3.756	30	40	IHEB	
O=C(CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)N1CCOCC1	3662548	DOGFXKXPQREMKR-CIAFOILYSA-N	442.522	3.906	30	40	IHEB	
CC1(C)SC(=S)N(/N=C/c2ccco2)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	8951442	WBDOIWFEEHVLGR-XKYMITNMSA-N	435.487	3.883	30	40	IHEB	
C[C@@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1N)C(=O)Nc1cccc(C#N)c1	9499121	RLQDXGYVYISRPG-SNVBAGLBSA-N	433.324	3.957	30	40	IHEB	
Cc1sc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)c(C#N)c1C	10773730	AGIKKFXKZXNXLV-GFCCVEGCSA-N	444.003	3.991	30	40	IHEB	
CN1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)CC1	20414418	FTMDCYUUECWNPV-VWLOTQADSA-N	448.567	3.670	30	40	IHEB	
COc1ccc(Oc2ccc(S(=O)(=O)Nc3ncn(-c4ccc(C#N)cc4)n3)cc2)cc1	89453840	BKUQTDUPJUBIFR-UHFFFAOYSA-N	447.476	3.741	30	40	IHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1	102931863	CRFQGELCDCMQMR-WOOAAIBNSA-N	443.569	3.532	30	40	IHEB	
COC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C	2207346	RLHIZSJYBDWVEU-HAVVHWLPSA-N	431.905	3.835	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(OC)cc1	6785075	VXFFXTHXPDTJKO-MRJHHRETSA-N	426.513	3.750	30	40	IHEB	
C=CCOc1ccccc1CN1C(=O)[C@@](O)(CC(C)=O)c2cc(Br)ccc21	8818496	RQMHWFLOJFNQIB-OAQYLSRUSA-N	430.298	3.727	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccccc2)n(-c2cccc(F)c2)c1C	9206666	SRMQTSUHLLCDCN-UHFFFAOYSA-N	447.499	3.811	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1	9312482	MOZFYRFSTQSUJK-NYHFZMIOSA-N	437.492	3.633	30	40	IHEB	biogenic
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1	9424015	PBOTVJAUWIETFX-XCLFUZPHSA-N	427.884	3.888	30	40	IHEB	
COC(=O)c1c(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)sc([C@H](C)C#N)c1C	12062554	QSEWYAOZCPCLKI-CYBMUJFWSA-N	436.493	3.577	30	40	IHEB	
C=CCN1CCN(C(=O)c2c[nH]nc2C)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	19582422	NVUGUUSDTYHXQH-FQEVSTJZSA-N	434.565	3.776	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1cccnc1	20829944	AFOVAWSJOBMRPD-UHFFFAOYSA-N	438.538	3.875	30	40	IHEB	
C#CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(C(=O)OC)ccc21	100875131	RGBAFLYYDCZBGM-VZCXRCSSSA-N	429.295	3.626	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1	101287551	XCJJPUSSXMIMRJ-ZHHPLPSFSA-N	442.471	3.974	30	40	IHEB	
O=C1C(=O)N(CCO)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Br)cc1	102570578	YTORSKHEHFAGIP-UYTDBDHRSA-N	436.689	3.517	30	40	IHEB	
O=C(/N=C1/N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	103440062	IIPDCLHDJKOWAD-FCDQGJHFSA-N	437.799	3.954	30	40	IHEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(Cl)ccc3N1[C@H]2C(=O)c1cccc(OC)c1	248136051	MXSBLONLZBEEEB-CLAROIROSA-N	448.906	3.603	30	40	IHEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)cc1	408787949	BFZYFVDPUZQPOR-RIYZIHGNSA-N	430.247	3.871	30	40	IHEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCC)c(OCC)c1	2486987	WXOAECGUIYUUCH-FQEVSTJZSA-N	430.526	3.863	30	40	IHEB	
CC(C)c1ccc(N2/C(=N/C(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9446726	AJLHCNBSZDEUJU-HFJCDAHVSA-N	434.608	3.716	30	40	IHEB	
CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	11913811	XWRRDZVZRWMSDY-APWZRJJASA-N	445.562	3.637	30	40	IHEB	
C=CCN(Cc1cccs1)C(=O)CCn1cnc2ccc(Br)cc2c1=O	32898830	VBKMAAXGCIWYAV-UHFFFAOYSA-N	432.343	3.825	30	40	IHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C	33540217	IGTKTIGTBIUKDV-IAGOWNOFSA-N	430.574	3.839	30	40	IHEB	
COc1ccccc1NC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3	35310788	LEPQRRBDGILNAZ-UHFFFAOYSA-N	435.509	3.632	30	40	IHEB	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNCc3cccc(C#N)c3)n(C)n2)cc1	35415783	XQOYUOAYFFTITM-ARNLJNQMSA-N	441.579	3.935	30	40	IHEB	biogenic,in-vitro
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2OC)c1	85945439	MIHYFJKFXFOODO-JOCHJYFZSA-N	447.491	3.569	30	40	IHEB	
CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973729	AMKRMMSOBHCYPD-YISMEOAQSA-N	433.530	3.573	30	40	IHEB	
CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N1CCC[C@@H](COC)C1	101434153	NOCUESQMHUOVFP-NHCUHLMSSA-N	439.641	3.543	30	40	IHEB	
O=C1c2ccccc2C(=O)N1CCOS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	226856019	TUUURBKHJOEDFC-UHFFFAOYSA-N	434.684	3.648	30	40	IHEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409340524	YNKUSSQBGKGOCI-SFHVURJKSA-N	449.580	3.672	30	40	IHEB	
COC(=O)[C@@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1	1531383564	LFNIKAIMADBSCT-MOROIOLQSA-N	427.460	3.886	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1cnccn1	2349478	OHZHNCKCFRUJER-UHFFFAOYSA-N	430.921	3.622	30	40	IHEB	
COc1ccc(-n2cnnc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1	3408153	DPKDOEDHEMJBHB-UHFFFAOYSA-N	425.539	3.819	30	40	IHEB	
COC[C@@H](C)n1c(SCC(=O)Nc2c(C#N)oc3ccccc23)nc2ccccc2c1=O	8748889	WSLJTNGYBWKZKE-CQSZACIVSA-N	448.504	3.953	30	40	IHEB	
CCN(CC)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(OC)c(OC)c2)n1	8766949	FNXJSAAIYNIZGF-PCLIKHOPSA-N	435.532	3.793	30	40	IHEB	
C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1	9723177	GTQPOSUVZCEXFF-UHFFFAOYSA-N	433.599	3.732	30	40	IHEB	
C=CCn1c(SCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)nc2sc(CC)cc2c1=O	10418465	DDFGMNZOUANCDP-XJKSGUPXSA-N	448.614	3.703	30	40	IHEB	
Cc1sc(NC(=S)NC(=O)c2cccc(I)c2)c(C#N)c1C	14271458	GOCNWKUGGGHFRD-UHFFFAOYSA-N	441.319	3.968	30	40	IHEB	
C[C@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1	17094891	IJHUBYANYIZIDY-ZDUSSCGKSA-N	426.498	3.742	30	40	IHEB	
COc1cc(/C=N/CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(O)c([N+](=O)[O-])c1	19849697	XUUJEEMOXHYIAY-ZVBGSRNCSA-N	428.323	3.767	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1ccc(OC)cc1	20310524	KZMPXNDXMXRZCJ-QFIPXVFZSA-N	438.524	3.629	30	40	IHEB	
Cc1ccc(N(CCC#N)C(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)cc1C	29121277	KAHCYUQJSPPFCU-UHFFFAOYSA-N	434.540	3.606	30	40	IHEB	
C=CCn1ncc(CN2CCC(C[C@H]3CC(c4cccc(F)c4)=NO3)(C(=O)O)CC2)c1C	72389720	XGRALLKTVBPGCQ-OAQYLSRUSA-N	440.519	3.767	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)cc1	95351787	OAFBCKAQXNVQFU-QFIPXVFZSA-N	447.491	3.569	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1	102369152	UFFPDFRDEVYARD-HOGKFDNTSA-N	446.507	3.577	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	9187411	ISLHRHZWFSGYIO-NPWLIUPYSA-N	448.997	3.964	30	40	IHEB	
N#CCCN(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)c1ccc(F)cc1	9283611	HZLKDVDDSDTHKY-UHFFFAOYSA-N	432.484	3.994	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)o1	9356689	OLYVEDZEHQTVRG-KSFYIVLOSA-N	447.491	3.777	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc(N(C)C)cc3)nc12	12561301	ATMHGVKGSBXXKO-UHFFFAOYSA-N	434.569	3.522	30	40	IHEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1C	13506224	ULTDJATXDLRXKS-QFIPXVFZSA-N	439.581	3.601	30	40	IHEB	
CCOC(=O)/C(=N\Nc1ccc(OC)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C	13798919	NMTIAKJAUNDTJI-LYBHJNIJSA-N	441.513	3.580	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)ccc1OC	19943673	MTVLYBYVDHDCIM-QFIPXVFZSA-N	438.524	3.624	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1	20149955	MMHMUQNCWURWRA-HXUWFJFHSA-N	428.916	3.879	30	40	IHEB	
O=C1CCCC2=C1[C@@H](c1ccc(C(=O)O)cc1)n1ncc(C(=O)Nc3ccc(F)cc3)c1N2	44859055	OAGMALZSJJPKTG-OAQYLSRUSA-N	446.438	3.995	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1C	102876197	CLXIVSHFSZNIQP-MOBKVPTQSA-N	430.460	3.726	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)[C@H]2C[C@@H]2C)CCO1	253592608	XFZLZBBHEHJTSB-WMDMVVLCSA-N	436.527	3.591	30	40	IHEB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1C	408589991	NUPGCYTXCGELAP-RJWZHDTRSA-N	448.479	3.542	30	40	IHEB	
C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O	409216689	NZIXWORTAGRSFF-KGENOOAVSA-N	443.434	3.522	30	40	IHEB	
CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OC)c1)C1=C(CCCC1=O)N2	6143645	QJBQGZMUKCYEHF-KRWDZBQOSA-N	427.526	3.854	30	40	IHEB	
C#CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)cc1OCC	6600542	RSYCLDRYLVHZHU-QHCPKHFHSA-N	433.508	3.981	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2Cl)cc1	102645846	WVULRUXAQAQIBK-UKTJGKINSA-N	427.884	3.949	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1OC	102804657	IIEYQBNZAKPWSI-YDJIHCHBSA-N	438.411	3.766	30	40	IHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1C	102877947	AGSPWCRTHGLEGV-HOGKFDNTSA-N	439.508	3.948	30	40	IHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102883907	DHLJZMXTBHFYOZ-JBCNATCCSA-N	446.463	3.612	30	40	IHEB	
COC(=O)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)c(Cl)c3)c(=O)c2C#N)cc1	409203575	XPNBZVFFRWAZGJ-POHAHGRESA-N	449.850	3.721	30	40	IHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(O)cc3)C[C@H]1C)C2=O	524730640	QMSRPWDJPHJLBX-XFNZEKPQSA-N	429.856	3.982	30	40	IHEB	biogenic
COc1cc(/C=C2\Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)cc(OC)c1OC	8917700	JFUAFQLBLBWRBY-LSCVHKIXSA-N	428.437	3.659	30	40	IHEB	biogenic
COc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)c1OC	12527411	MIZWZMNQPCAIJP-UHFFFAOYSA-N	433.464	3.779	30	40	IHEB	
COCCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1-c1ccncc1	12701152	BSCWKVKEOILQBW-UHFFFAOYSA-N	442.570	3.657	30	40	IHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(C(=O)O)cc1	16712710	IUKJEIOURDVKAQ-RWUVGJFLSA-N	439.493	3.540	30	40	IHEB	
C[C@H](Sc1nnc(-c2ccccc2Cl)n1N)C(=O)Nc1ccc(C#N)c(Cl)c1	16717854	OBMSXNZBWJWFHN-JTQLQIEISA-N	433.324	3.957	30	40	IHEB	
C=CCOc1ccc(-c2nc3s/c(=C\C4=Cc5ccccc5O[C@@H]4C)c(=O)n3n2)cc1	16736435	VVTOGGWFXYENAE-XWCAUFEOSA-N	429.501	3.747	30	40	IHEB	
CC(=O)Nc1ccc(/C=N\N2C(=O)/C(=C\c3ccc(NC(C)=O)cc3)SC2=S)cc1	17109847	DNJIYWACQQNUIM-RCSNDODJSA-N	438.534	3.839	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)c1	20308990	OJZWNBOWFFWEIZ-FQEVSTJZSA-N	444.915	3.584	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)c1	102510598	OVKQYXLUHCTDBP-MOBKVPTQSA-N	430.460	3.721	30	40	IHEB	
N#Cc1ccccc1NC(=O)C(=O)[C@H](C(=O)c1ccccc1F)[C@H]1OC(=O)c2ccccc21	102915909	ZIIWEVVIUDNLCQ-REWPJTCUSA-N	442.402	3.616	30	40	IHEB	
N#C[C@@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	218236197	QMQGLPPCEQPVHH-ZOBUZTSGSA-N	440.702	3.637	30	40	IHEB	
CC1([C@@H]2CC[C@@H]3[C@H]4CC[C@H]5CC6(C/C(=N/O)[C@]5(C)[C@@H]4[C@H](O)C[C@]32C)OCCO6)OCCO1	253501268	NAEYIXYMDLDGKL-WHEKPSIVSA-N	449.588	3.562	30	40	IHEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1	408606644	LEQBGHPVLXWBCT-UHFFFAOYSA-N	429.325	3.963	30	40	IHEB	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1)S(C)(=O)=O	408615957	UVHOVNXTTUANNY-UHFFFAOYSA-N	441.553	3.517	30	40	IHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1	408835127	MNJLLQMMQNUOOU-XNTDXEJSSA-N	442.855	3.588	30	40	IHEB	
Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2=O)cc1	409206321	UIFMWJSGBSLRIQ-YWEYNIOJSA-N	436.811	3.843	30	40	IHEB	
C=C1[C@@]2(C(=O)O[C@H](C)C2=O)[C@@]2(C)CC[C@@]3(C=CC(=O)OC3(C)C)C(C)=C2C[C@@]1(C)C(=O)O	1772591800	QDBOCUROZBHJGR-JUVMDHGHSA-N	442.508	3.533	30	40	IHEB	
CN(CCC#N)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3	3290838	LYGCXTXIDJYYNE-UHFFFAOYSA-N	438.578	3.790	30	40	IHEB	
O=C(C[C@@H]1S/C(=N/CCc2ccccc2)NC1=O)Nc1ccc(Br)cc1	3374614	VMZQOJFOYMCKIL-INIZCTEOSA-N	432.343	3.608	30	40	IHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	9271940	HDSNRDRKRFPXDT-AUUYWEPGSA-N	429.494	3.523	30	40	IHEB	
COc1ccc(N(CCCC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1Cl	10337955	FJBHLTUSSWGWBL-UHFFFAOYSA-N	435.933	3.600	30	40	IHEB	
C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S1)c1ccc(F)cc1F	12529289	AIDXAZBGMRWHBU-FCLYZYNOSA-N	430.480	3.922	30	40	IHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccnc3)c2c1	15920349	DMKJPHYSJSHARN-QFIPXVFZSA-N	443.459	3.986	30	40	IHEB	
C=CCn1c(S[C@H](C)c2nc(N)nc(Nc3ccccc3)n2)nc2ccccc2c1=O	24966669	HIJRBBJANTYMLK-CQSZACIVSA-N	431.525	3.947	30	40	IHEB	
COc1ccc(NC(=O)CO/N=C(\N)c2cccc(CN3CCCCC3)c2)cc1Cl	62582133	QGJIOAOWQXIQIL-UHFFFAOYSA-N	430.936	3.610	30	40	IHEB	
COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1	100123874	RPZFCVKTPLFZJU-VABKMULXSA-N	425.444	3.618	30	40	IHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1	102598609	HFYNWYMARQHYQQ-LFVOPCPISA-N	449.488	3.552	30	40	IHEB	
CCOc1cc(/C=N/n2c(C)nnc2S)ccc1OCc1cc(OC)ccc1OC	408869477	SGPAOFNKMSAGME-WSDLNYQXSA-N	428.514	3.752	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC	408878092	ZOSHVHWBOLKCMP-WJDWOHSUSA-N	438.867	3.589	30	40	IHEB	
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O	409279515	HYDYYZWFRZTKTK-UHFFFAOYSA-N	428.286	3.792	30	40	IHEB	
Cc1ccc(COc2ccc([N+](=O)[O-])cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409405096	GHGVBYZADPEVFH-KLDKWKSESA-N	431.448	3.623	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1	913363	LRVQOUPGVQTZNK-NRFANRHFSA-N	426.488	3.673	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc3c(c2c1=O)CCCCC3	3421356	VOEGMARDQPIQED-UHFFFAOYSA-N	430.555	3.940	30	40	IHEB	
C=CCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1	6073508	OTQJPXIXDVDCSS-UHFFFAOYSA-N	432.851	3.856	30	40	IHEB	
CCOC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C2=C1C(=O)CC(C)(C)C2	8768687	MIPDJQDBEDRGFZ-OAQYLSRUSA-N	438.446	3.762	30	40	IHEB	
N#Cc1c(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)sc2c1CCCC2	12137584	VJZNPRDXNVKVOU-UHFFFAOYSA-N	441.578	3.878	30	40	IHEB	
N#Cc1ccccc1Sc1ccccc1C(=O)NCc1ccc(N2CCOCC2)nc1	12172112	JMTSRLALBHZILE-UHFFFAOYSA-N	430.533	3.871	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1	15952566	KVCSUMAPDCMDIH-QFIPXVFZSA-N	446.507	3.736	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccn2)cc1	20232932	XUWJDGMCEFNSLE-JOCHJYFZSA-N	435.524	3.567	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(O)c(OC)c2)C1=O	409059828	XQKNFCFARUOFLL-PDGQHHTCSA-N	439.489	3.571	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1	409086122	YNTKMYYJHFEOPR-JDBUDTDXSA-N	443.459	3.561	30	40	IHEB	
O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(N2CCOCC2)cc1	409131399	XVEPEABHDZJDNN-AQTBWJFISA-N	427.913	3.577	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2	9425236	PZEFZUQOYGGHSL-JOCHJYFZSA-N	428.444	3.631	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)c1	13110780	WNCVUAABIVHNGP-JOCHJYFZSA-N	446.459	3.890	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccnn2C)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19289146	OFVVMXGFIATQNM-OAQYLSRUSA-N	446.526	3.556	30	40	IHEB	
C=CCN1C(=O)N=C(O)/C(=C\c2ccc(OCc3ccccc3[N+](=O)[O-])c(OC)c2)C1=O	33154784	HWXDSRNDPHCRNL-LFIBNONCSA-N	437.408	3.671	30	40	IHEB	
Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)CC2)cc1C	82051412	SIYYOCXGINPJHS-CKBNKYMLSA-N	438.612	3.952	30	40	IHEB	biogenic
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(OC)c1O	408876227	KCTASRREEZCVQN-WQRHYEAKSA-N	442.468	3.943	30	40	IHEB	
Cc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1CC(N)=O	409403418	LTMAIXJZNXFFBM-UHFFFAOYSA-N	435.487	3.694	30	40	IHEB	
CCOc1ccc(NC2=C(OC)C(=O)C(Nc3ccc(OCC)cc3)=C(OC)C2=O)cc1	1680321	FLINSHJCHLGKDA-UHFFFAOYSA-N	438.480	3.876	30	40	IHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1cccc(OC)c1	9569625	KWWJGDRBSBPUDA-KRWDZBQOSA-N	425.510	3.617	30	40	IHEB	
Cc1ccn2c(NC(=O)CSc3[nH]c(=O)cc(C)c3C#N)c(-c3cccs3)nc2c1	12540591	TUTQWGPQZQWOQV-UHFFFAOYSA-N	435.534	3.970	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)s1	16008226	XXULXBIWZRUUHR-UHFFFAOYSA-N	444.991	3.506	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C)c(C)c2)cc1OC	18198955	SCMSUHXYTJEOIW-UZUQRXQVSA-N	445.523	3.910	30	40	IHEB	
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	19015379	CLVYGGSZICRAOT-UPVQGACJSA-N	436.527	3.687	30	40	IHEB	
C=CCN(C(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1nc2ccccc2s1	32772688	TVMVEOYPCFWFAH-IQMFZBJNSA-N	440.569	3.952	30	40	IHEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(Cl)c(C)c2)CC1=O	33320905	FQEDVRYQBJEOMU-QZTJIDSGSA-N	439.943	3.940	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101300937	DPCALUONFOQXND-SFEXGQDGSA-N	426.991	3.912	30	40	IHEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302372	MUEVMJYSRMGBDE-FDYMNBFWSA-N	446.569	3.793	30	40	IHEB	
Cc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1cccc(Cl)c1	409066731	WSCQMTQNNMYMTA-ROTLSHHCSA-N	428.899	3.959	30	40	IHEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2ccc(F)cc2)c1	409408406	QIGQHHRBMPBTPO-BSWISCRUSA-N	433.483	3.612	30	40	IHEB	
CC(C)CNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12	2251255	NCHDOZWAALZEDY-MZJWZYIUSA-N	429.528	3.501	30	40	IHEB	
CCOC(=O)c1ccccc1NC(=O)CSc1nc(O)c(C#N)c(-c2ccccc2)n1	9042041	RRBLBHXMUZAPKR-UHFFFAOYSA-N	434.477	3.628	30	40	IHEB	
COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)N4CCOCC4)ccc3C1=O)cn2C	9420560	FSSKJYGRPCPGOA-SSDVNMTOSA-N	434.448	3.634	30	40	IHEB	
COCCn1c(S[C@H](C)C(=O)Nc2sccc2C#N)nc2cc(Cl)ccc2c1=O	12770110	CXKINVOBKAXMRL-LLVKDONJSA-N	448.957	3.749	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccnc1	13127455	GJFACDHDAATRFU-GAJHUEQPSA-N	449.551	3.715	30	40	IHEB	
C=CCN1C(=O)N[C@H](c2cccc(OCc3ccccc3)c2)C(C(=O)OCCOC)=C1C	23219175	RJHDVZMKYIVRFS-HSZRJFAPSA-N	436.508	3.982	30	40	IHEB	
CC1(C)C[C@H]2C[C@@]1(C)CN2S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccco1	100098847	YTMQBLXAWJVODO-NCOUWZHDSA-N	432.502	3.833	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1Cl	102883335	YMPDCKSMBRXFDA-NHFXJNLRSA-N	443.931	3.507	30	40	IHEB	
COc1cc2c(cc1OC)N(C1CSC1)C(=O)/C2=N\Nc1ccc(Br)cc1	223734207	QSOXGORVUMUJDS-PYCFMQQDSA-N	448.342	3.745	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3cccc(F)c3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225671126	DFBZIDNPIPZLGT-XQBPLPMBSA-N	433.501	3.536	30	40	IHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1	408754783	RRVWYFJBJRKALP-SFQUDFHCSA-N	441.281	3.989	30	40	IHEB	
CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(OC)c2)S/C1=N/c1ccc(OC)cc1	409242475	VFBJGIJNFHOTBM-GTXWLNMASA-N	442.493	3.791	30	40	IHEB	
C=CCOc1ccc(C(=O)N2CCC3(CC2)CC(=O)N(Cc2ccc(OC)cc2)C3)cc1	1565553560	DEGMVVXHWAZEOG-UHFFFAOYSA-N	434.536	3.915	30	40	IHEB	
CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)[C@@H](C#N)c3ccccc3)[nH]c2c1	3350395	ITRDQMJNEHGLLH-KRWDZBQOSA-N	442.566	3.610	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1F	4786598	JTSBLZCBSZDXSN-DRWCTHJISA-N	441.499	3.925	30	40	IHEB	
COc1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1	8872801	HFVGIZSCWOIHEC-OEAKJJBVSA-N	439.907	3.560	30	40	IHEB	
Cc1cccc(NC(=O)CN(C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1C	9587929	OUTUMOXCCLBPIM-UHFFFAOYSA-N	447.539	3.744	30	40	IHEB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(CC#N)cc1	15029169	XDPZZSMYWMJBTG-UHFFFAOYSA-N	427.526	3.578	30	40	IHEB	
Cc1ccc(N2CCN(C[C@@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1	19891780	YRYNPSIHZNAKSU-JOCHJYFZSA-N	427.548	3.928	30	40	IHEB	
CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OC)c1	25716526	VZFIPORPUWYNDM-QFIPXVFZSA-N	432.561	3.978	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1Cl	102514704	KLIJEYKCWKFUBR-NHFXJNLRSA-N	446.906	3.861	30	40	IHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1	102646167	AQGGKSFLOJZXKI-LEQIOXTRSA-N	449.503	3.643	30	40	IHEB	
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1	226084196	SZYXZWOLSVAYSV-UHFFFAOYSA-N	439.468	3.710	30	40	IHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O	409284956	MKXKRCITNMEBRH-UHFFFAOYSA-N	429.318	3.936	30	40	IHEB	
CCNC(=O)[C@H]1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccc(OC)cc2)S1	4672801	XCPPTSJAFLDNCK-KHUIZHDGSA-N	425.554	3.786	30	40	IHEB	
N#Cc1ccccc1NC(=O)C(=O)NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1	8626946	CHCKMCQMVVJIJQ-UHFFFAOYSA-N	444.438	3.998	30	40	IHEB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1	8705839	KDKMYALTFOFWHE-BEFAXECRSA-N	443.594	3.845	30	40	IHEB	
N#Cc1c(NC(=O)CCN2CCC(C(=O)N3CCCCCC3)CC2)sc2c1CCCC2	9414170	AQFVPROOVNIJAF-UHFFFAOYSA-N	442.629	3.942	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccoc1C	14063914	PNKJUZZRBQSPSF-UHFFFAOYSA-N	426.498	3.940	30	40	IHEB	
O=C1CCCC2=C1[C@@H](c1ccc(C(=O)O)cc1)n1nc(SCc3ccccn3)nc1N2	18198644	DJDZXZSQZNRATK-LJQANCHMSA-N	433.493	3.686	30	40	IHEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)cc1C	20309909	UQRAUJLYXCCLGK-FQEVSTJZSA-N	428.916	3.802	30	40	IHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCc1ccccc1Cl	32776997	BGVQVULGFAEYDG-UHFFFAOYSA-N	434.009	3.554	30	40	IHEB	
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C	67913129	LXLRCWVAWYFQIU-OAXOEMCISA-N	444.612	3.864	30	40	IHEB	biogenic,in-vitro
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102498327	OCWZYZHRFWRRSI-MOBKVPTQSA-N	431.492	3.794	30	40	IHEB	
COc1cc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1OC	102577963	XBRTVMWWMOPCJV-OAQYLSRUSA-N	447.491	3.756	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)NC(C)(C)CC)cc1)S(=O)(=O)c1ccc(OC)cc1	224485154	VEUBFUIDLHTQSE-UHFFFAOYSA-N	430.570	3.991	30	40	IHEB	
N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21	226669131	FUUZDTUHIRWHNX-XABXLNGRSA-N	446.510	3.948	30	40	IHEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1ccc(Br)cc1	408742830	SVZXMFMVVPCBHK-IEEVUCOHSA-N	436.718	3.869	30	40	IHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1ccc(Cl)cc1Cl	9302998	BYJVCJOWZCJPST-FOQCPVEISA-N	441.361	3.909	30	40	IHEB	
CCCCn1/c(=N/C(=O)c2ccc(C)c(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9463700	WHZOZGNBKAMHMO-BYNJWEBRSA-N	439.519	3.987	30	40	IHEB	
CCOc1ccc(C(=O)N2CCN(c3oc(-c4cccc(OC)c4)nc3C#N)CC2)cc1	12418472	HINZWWKBWBNWCA-UHFFFAOYSA-N	432.480	3.583	30	40	IHEB	
Cc1ccc(Cl)c(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c1	12998986	IYHQGAWSPWCQRL-UHFFFAOYSA-N	449.960	3.917	30	40	IHEB	
C=CCn1c(SC[C@@H]2CN=C(c3ccccc3)O2)nnc1[C@H]1COc2ccccc2O1	13008747	BAWCWTLNMWKCKE-FXAWDEMLSA-N	434.521	3.914	30	40	IHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1	19948998	QGBFRYXCKFYGNE-IBGZPJMESA-N	443.341	3.979	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1	33936446	XVEGRUSQXQAACN-JLBUNGTFSA-N	431.916	3.906	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	34702305	UFAJCNAOUKQVJW-UHFFFAOYSA-N	440.481	3.935	30	40	IHEB	
COCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3ccc([N+](=O)[O-])c(C)c3)o2)[nH]c(=O)c1C#N	107881238	DARCEVPFWYPLPX-GQCTYLIASA-N	436.380	3.948	30	40	IHEB	
COc1ccccc1/N=C/c1cc(I)c(OCC(=O)O)c(OC)c1	138223181	BFYUBKOLRYPANU-DJKKODMXSA-N	441.221	3.522	30	40	IHEB	
N#CCCN(C(=O)CSc1nccn1-c1cccc(F)c1)c1ccc2c(c1)OCCO2	9350339	MTZYDSILUYKOQR-UHFFFAOYSA-N	438.484	3.822	30	40	IHEB	
CC(C)c1ccc(NC(=O)c2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1	9530018	FQLIVGIHBULWBR-RTBURBONSA-N	429.567	3.552	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OCC	12416270	ZBFSBCITBMLVTN-NRFANRHFSA-N	442.512	3.607	30	40	IHEB	
COc1ccccc1NC(=O)[C@H]1CC(=O)N/C(=N\N=C(\C)c2ccc(Cl)cc2)S1	13423988	HEMSFUWBFLKVIR-SAMUYDCASA-N	430.917	3.689	30	40	IHEB	
CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C	15635028	QAHDHSICBSFMBE-ZMIGGIFCSA-N	448.563	3.794	30	40	IHEB	
CN(/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)S(=O)(=O)c1ccccc1	16044501	PCIQNIITNOSPHL-LSDHQDQOSA-N	448.953	3.796	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C)cc2)cc1OC	18198939	BKJLHNRCFCPSJY-KSFYIVLOSA-N	431.496	3.602	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccncc2)C1	19015904	SZAFFVBEDUZPCS-AREMUKBSSA-N	427.552	3.666	30	40	IHEB	
Cc1ccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)cc1	21799496	ZQANJJQYIDWGKM-FMIVXFBMSA-N	428.492	3.753	30	40	IHEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1ccc(Br)o1	30679117	ZNOHZUCRZDEWSB-UHFFFAOYSA-N	440.319	3.545	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)cc1	102730378	WBXHEVPLUILGGN-MOBKVPTQSA-N	439.508	3.804	30	40	IHEB	
CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC	408966910	RGAOVJUIQHGBSA-XDHOZWIPSA-N	442.493	3.537	30	40	IHEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C#N)oc3ccccc23)cc(OC)c1OC	3367058	YYENNXDWMUXIGY-CMDGGOBGSA-N	436.420	3.525	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1	9334841	KCBSTCSDWREXNS-JBCNATCCSA-N	426.488	3.598	30	40	IHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	13127685	GGEWYUXMAVCFLA-QFIPXVFZSA-N	438.499	3.921	30	40	IHEB	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C3SC=C(c4ccc(F)cc4)N3CC2)cc1	13145967	ULXRBHOOKHZTOT-UHFFFAOYSA-N	430.526	3.921	30	40	IHEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccnc1	13691440	QHEFIXORMMQLKT-MRXNPFEDSA-N	442.884	3.686	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cc(OC)ccc2OC)cc1	102537500	NVACZRCMBGCJBW-MOBKVPTQSA-N	449.459	3.927	30	40	IHEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccccc1	252516448	SOOOTMFQUHOIDG-DBXWQHBBSA-N	435.929	3.742	30	40	IHEB	
C=CCOc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC	409149162	YJLVZCVKOZXZFD-KRWDZBQOSA-N	433.888	3.768	30	40	IHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c([N+](=O)[O-])c1	409308704	YEAMQKCMQHRPDB-UHFFFAOYSA-N	445.273	3.953	30	40	IHEB	
COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)c([N+](=O)[O-])cc1OC	2229196	ZAYYQDUDONCHGU-VFWVXXFISA-N	443.437	3.544	30	40	IHEB	
C=CCOc1ccc(/C=c2/sc3nc(-c4ccccc4Br)nn3c2=O)cc1	2263832	VLVJMNSUTSDGRS-SFQUDFHCSA-N	440.322	3.693	30	40	IHEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccccc2)cc1	20239338	ZGZGUYFTEGJBOA-UHFFFAOYSA-N	435.505	3.595	30	40	IHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)c1	101314051	FUZXATIRMCYUBS-JBCNATCCSA-N	433.464	3.553	30	40	IHEB	
CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409287414	VBFVLDKLWFVAAF-UHFFFAOYSA-N	431.246	3.657	30	40	IHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-]	2272313	VXDPGOLZTNESPE-FOIQADDNSA-N	434.448	3.843	30	40	IHEB	
Cc1ccc(OCCOCCOc2ccc(Br)cc2/C=N/n2cnnc2)cc1	2884037	GWBQYLKHZJPVPY-ZMOGYAJESA-N	445.317	3.706	30	40	IHEB	
Cc1cccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)c1	4301980	NCBLYQXJQPMSAE-LZJOCLMNSA-N	436.537	3.590	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2	8743831	YZHDIHROSSVJNH-JOCHJYFZSA-N	428.444	3.631	30	40	IHEB	
CCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(OC)c3)S2)cc1OC	12042380	WPXKOTMFNWYGER-BTVXTAIASA-N	427.526	3.657	30	40	IHEB	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O	20154652	LSWJESNJJRTTFY-SMDDNHRTSA-N	442.855	3.967	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1S(=O)(=O)N1CCCCCC1	40266303	JKYPWENTYLDODN-UHFFFAOYSA-N	441.513	3.687	30	40	IHEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1	8300683	IPUHKPLZBHMYNK-SDHSZQHLSA-N	441.579	3.967	30	40	IHEB	biogenic,in-vitro
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)NCCc1ccccc1	9539945	JFPPXWRJZIHXKJ-UHFFFAOYSA-N	438.553	3.503	30	40	IHEB	
CCN(CC)c1ccc(/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)c(O)c1	9631443	GEQFHAZYVMBHRU-WUKOTQDVSA-N	446.454	3.641	30	40	IHEB	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(O)c(OC)c2)C1=O	9721115	BZLKKMIPESESSP-PDGQHHTCSA-N	427.478	3.953	30	40	IHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(OC)c1	9850665	IYXREQBNXOBLIZ-FNWSHLARSA-N	439.493	3.540	30	40	IHEB	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@]23O[C@H]13	27619967	SCULJPGYOQQXTK-VDRQEPGASA-N	442.552	3.800	30	40	IHEB	
O=[N+]([O-])c1cc(/C=N\Nc2nc3nonc3nc2Nc2ccc(F)cc2)ccc1Cl	33927007	ZBOHYBVHHWFCGH-ZBKNUEDVSA-N	428.771	3.903	30	40	IHEB	
C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1cccc(OC)c1)N1c3ccc(Cl)cc3C=C[C@H]21	101232374	MXSBLONLZBEEEB-YUMYIRISSA-N	448.906	3.603	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102862823	KMSKEGQLNCURIU-MRJHHRETSA-N	437.496	3.748	30	40	IHEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC2=NCCS2)ccc1Cl	2650433	XCKSSJGXLRLNAQ-UHFFFAOYSA-N	435.958	3.554	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1	9042755	LMSGXXXSZRUWLJ-JBCNATCCSA-N	440.927	3.888	30	40	IHEB	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1	9192383	RJBLNDDUWYPSEN-YKKMPQLRSA-N	449.510	3.941	30	40	IHEB	
N#Cc1ccccc1OCC(=O)OCC(=O)N(CCc1ccccc1)Cc1ccccc1	9372986	QDNIFKWETKBWJN-UHFFFAOYSA-N	428.488	3.752	30	40	IHEB	
CC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(C)=O)n2c(nnc2-c2ccc(C)cc2)S1	9712827	KDZKLDUANWLTOY-UHFFFAOYSA-N	435.465	3.710	30	40	IHEB	
CC(=O)N[C@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C(C)=C1C(=O)c1ccccc1	12402693	JLBXNFOKAYFPFV-QFIPXVFZSA-N	430.426	3.665	30	40	IHEB	
COC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(OC)c1	12650478	DIDKYIVBTAOQDM-XXOYWOHDSA-N	427.526	3.690	30	40	IHEB	
COc1cc(/C=N/Nc2ccc3ccccc3n2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	14359236	WAORMVHXVJYDSM-VGMLWFHCSA-N	448.523	3.704	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CCCCO2)C1	19015753	IRPBGYCBPBJVMF-IGKIAQTJSA-N	447.579	3.771	30	40	IHEB	
C=CCOc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(C)cc2)cc1	35993557	UXDSFGVYXADNHH-DBXWQHBBSA-N	434.414	3.664	30	40	IHEB	
CCOC(=O)[C@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C=C(C)C[C@H]1c1ccccc1	100249754	JWUIDNDIALQFIG-QFLBFLOYSA-N	426.538	3.942	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102803913	KQTBMMPVKISBTQ-LFVOPCPISA-N	435.392	3.526	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC(C)=O	409285807	XNKKIYGAKJCTED-UHFFFAOYSA-N	444.285	3.538	30	40	IHEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCC)c(OC)c1	2055471	PMCZZKWBWGJKNA-QFIPXVFZSA-N	429.513	3.642	30	40	IHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(OCC)c(OCC)c1	2487311	DICSYICRYBDJOY-LIRRHRJNSA-N	430.526	3.862	30	40	IHEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1	9046326	RAOPWVQTHSSRIA-IBGZPJMESA-N	438.553	3.543	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccccc1OC	9065442	QLTZOPTZYSVHNK-WOOAAIBNSA-N	443.569	3.532	30	40	IHEB	
CCCCCn1/c(=N/C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3ccccc3nc21	9209404	ZNZDAOKIDLJQQZ-ACHRWCSZSA-N	437.503	3.852	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1	9357140	XFALMFBCIDWAGO-QKKBWIMNSA-N	440.927	3.803	30	40	IHEB	
COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)c(OC)c1OC	9450641	ACJHDSRBMKRDNF-BTYIYWSLSA-N	432.480	3.720	30	40	IHEB	
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	224936599	RMYNOHOKXCTADM-UHFFFAOYSA-N	427.309	3.818	30	40	IHEB	
CCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@@]32C)O1	253504005	KPMVTEIRVTYPFF-NCUJVRQOSA-N	428.525	3.538	30	40	IHEB	biogenic
COC(=O)COc1ccc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1	408932587	XSSDXONBSRIINR-LPYMAVHISA-N	433.302	3.588	30	40	IHEB	
O=C(O)c1ccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2Cl)cc1	409356187	FWBGRPGQMGSORF-UHFFFAOYSA-N	449.850	3.915	30	40	IHEB	
O=C(CCOCC(F)(F)C(F)(F)F)N1C[C@@H](O)C[C@H]1c1cccc(C(F)(F)F)c1	552477196	FQTYUGZWDUTOMD-STQMWFEESA-N	435.311	3.944	30	40	IHEB	
C=CCOc1ccccc1/C=c1\sc2nc(-c3ccccc3Br)nn2c1=O	2356472	QGGMMGSXOQKPHK-ATVHPVEESA-N	440.322	3.693	30	40	IHEB	
COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc4c(c3)OCO4)[C@@H](C(C)=O)[C@](C)(O)C2)cc1	4083431	DXWPMPKRONMHRN-ISJGIBHGSA-N	437.492	3.823	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(OC)cc1	4144811	VVPVYVWYHMUJEO-MRXNPFEDSA-N	425.558	3.963	30	40	IHEB	
COC(=O)c1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C(/C)c2ccc(C)cc2)N=C1O	8385496	NIFISQYFINLEOK-MJDKSPQASA-N	438.509	3.962	30	40	IHEB	
COc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1	8753684	RDWHKSLENWCMKL-LBPRGKRZSA-N	440.554	3.602	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccccc1F	9008746	RGDKCFSWJLCDPR-JBCNATCCSA-N	426.488	3.598	30	40	IHEB	
C/C(=N\N=C1\NC(=O)[C@H](Cc2ccccc2Cl)S1)[C@H]1Cc2ccccc2C(=O)O1	12195073	COLDMQUEJXBEFL-OSKVOAQMSA-N	427.913	3.628	30	40	IHEB	
CCOc1ccc(S(=O)(=O)N/N=C/c2c(C)nn(-c3ccc(C)cc3)c2Cl)cc1	12634110	SOKTXRRKURMUSU-LPYMAVHISA-N	432.933	3.854	30	40	IHEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2)cc(OC)c1OC	13568534	BOLDKMSZXOZZNR-WMLDXEAASA-N	425.456	3.856	30	40	IHEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1	13690095	WRYXFHHJIOOFET-HXUWFJFHSA-N	436.899	3.864	30	40	IHEB	
Cc1cc(C)nc(-n2nc(C)c(CC(=O)NCC#Cc3cccc(C(F)(F)F)c3)c2C)n1	24749839	LKIMYRSXRCDRGU-UHFFFAOYSA-N	441.457	3.625	30	40	IHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl)c1ccccc1	32634300	ZFHKBADKIMSTBD-TWPDKZRQSA-N	441.361	3.909	30	40	IHEB	
C#CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(NC(C)=O)ccc21	100875803	BADVVXAQDDBTTQ-QOCHGBHMSA-N	428.311	3.798	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1Cl	102864044	ZCZURIBHEMHREZ-NHFXJNLRSA-N	443.931	3.507	30	40	IHEB	
N#Cc1ccccc1NC(=O)C(=O)[C@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21	102915914	ZIIWEVVIUDNLCQ-NZQKXSOJSA-N	442.402	3.616	30	40	IHEB	
C#CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cccc1OC	409282023	NWUNVBSJLALHFT-UHFFFAOYSA-N	440.297	3.624	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)c(OC)c1OC	809880	OFZVJVBMJZGWJN-IBGZPJMESA-N	435.476	3.844	30	40	IHEB	
CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2CC)cc1	9850565	SWRBNMDPYUHUEU-FNWSHLARSA-N	441.509	3.764	30	40	IHEB	
CCOC(=O)c1c(NC(=O)COc2ccccc2C#N)sc2c1CC(C)(C)NC2(C)C	15940594	FKOCGWKIXOGBBA-UHFFFAOYSA-N	441.553	3.973	30	40	IHEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cc1C	20310066	SRRYNPWHHIJTMI-OAQYLSRUSA-N	426.488	3.678	30	40	IHEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1cn(C)c3ccccc13)C2=O	28182430	BPCMLZAYQKZXQE-UCQKPKSFSA-N	436.508	3.595	30	40	IHEB	
C#CCOc1ccc(/C=C2/N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)cc1OCC	96892213	IMGDBVZQADGWBZ-HMMYKYKNSA-N	430.460	3.569	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1	102576613	VXSPBJODGUDQTG-DPEHCCBOSA-N	443.506	3.878	30	40	IHEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccs3)ccc2O1	102771519	ZOHNOPOXQHYKFC-NFGHKGSMSA-N	449.532	3.780	30	40	IHEB	
C=CCOc1c(I)cc(/C=C2/SC(=O)N(C)C2=O)cc1OC	408811987	MFIVZYQYXODLCE-XYOKQWHBSA-N	431.251	3.531	30	40	IHEB	
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1	2394126	NJCIPBMPCDJPIM-ZMOGYAJESA-N	431.477	3.783	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	9187205	ZXZCBGJITKWECU-NCCQTLTRSA-N	448.997	3.964	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2c[nH]nc2C)C1	19582338	JHYFSPYXPYSLEL-SANMLTNESA-N	443.551	3.547	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OCC	20280647	GHCTXPARFUKTDZ-FQEVSTJZSA-N	444.553	3.685	30	40	IHEB	
O=C1C(=O)N(c2ncccn2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccccc1	101100252	GEQAJIAIEGEVPI-GROYHEBESA-N	436.265	3.865	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1Cl	102532273	AFIBTBRLNVRXFK-SELCWUDQSA-N	434.945	3.784	30	40	IHEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1	102875716	RRQTXOGHQAIERC-ISYIFQNYSA-N	442.855	3.849	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC	408797197	BTJHRXWRFXQAGY-UKTHLTGXSA-N	445.258	3.680	30	40	IHEB	
N#Cc1ccccc1COc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409405976	PNQJGXBHWGTJMV-YKTUVVHCSA-N	431.879	3.932	30	40	IHEB	
CCCn1/c(=N/C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9192551	IGBXEULWUVBSEC-XAYXJRQQSA-N	425.492	3.597	30	40	IHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1	9350139	VXPWAKMZZHVGGY-FQEVSTJZSA-N	432.432	3.861	30	40	IHEB	
Cc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)cc1	26779602	LTRNVLBHLFCQCQ-HYARGMPZSA-N	442.566	3.585	30	40	IHEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccs3)ccc2O1	102771521	ZOHNOPOXQHYKFC-RHVFDXGSSA-N	449.532	3.780	30	40	IHEB	
CC1=C/C(=N\Nc2ccc([N+](=O)[O-])cn2)c2ccccc2/C1=N\Nc1ccc([N+](=O)[O-])cn1	104364380	NKJNCLZVLICWJE-CUIKTSPDSA-N	444.411	3.885	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	408728538	OHPFMPSXCRLEPV-VUUXHMSQSA-N	438.439	3.653	30	40	IHEB	
CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)ccc1OCC(=O)O	408871235	YLVXZDVTOBZKNH-ODLFYWEKSA-N	442.493	3.757	30	40	IHEB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)c1	409102996	WYUSANTYCSFVMM-UDWIEESQSA-N	426.432	3.658	30	40	IHEB	
CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)N[C@@H](C#N)c1cccc(C(F)(F)F)c1	505923069	PKVJWLYEWHDUFH-UXHICEINSA-N	446.404	3.754	30	40	IHEB	
CCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	4764442	FJJFLTUHASQRSS-JBYOLUDKSA-N	441.524	3.650	30	40	IHEB	
COc1cccc(/C=N/Nc2nn3c(=O)c4ccccc4nc3c3ccccc23)c1OC	11995061	UYWKVLHQSCQNMY-AFUMVMLFSA-N	425.448	3.859	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102873208	IWCPHKJAEMSZSJ-MOBKVPTQSA-N	448.450	3.860	30	40	IHEB	
CCOC(=O)c1sc(NC(=O)CCc2nc(-c3ccc(OC)cc3)no2)c(C#N)c1C	12485496	KOSHUCWGXPQZCT-UHFFFAOYSA-N	440.481	3.735	30	40	IHEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccc(OC)c(OC)c2)o1	3349962	SKLGPAFPWZDOAV-UHFFFAOYSA-N	446.510	3.738	30	40	IHEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1occc1Br	12843427	QUPPGUCHAKARFN-UHFFFAOYSA-N	448.273	3.938	30	40	IHEB	
Cc1ccccc1OCC(=O)N1CCN(c2oc(/C=C/c3ccc(F)cc3)nc2C#N)CC1	21799788	LQKSYSGFHRTBPV-DHZHZOJOSA-N	446.482	3.892	30	40	IHEB	
CC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O	34378075	ZPDGXCIMQQTTNE-WTLZDUFCSA-N	427.526	3.957	30	40	IHEB	
Cc1ccccc1/C=N/n1c(N)c(C(=O)NCCCOC(C)C)c2nc3ccccc3nc21	2393697	RMSXRUWCIJWERF-RWPZCVJISA-N	444.539	3.902	30	40	IHEB	
Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2N2CCCCC2)cc1	7104772	YFXDTCDOULJUES-QFIPXVFZSA-N	426.590	3.713	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)n(C[C@@H]2CCCO2)c1C	9578676	ZYHGWVCHUPIDNK-KRWDZBQOSA-N	436.541	3.672	30	40	IHEB	
COc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(\C)c3ccc(Cl)cc3)S2)cc1	13423978	KVWLISQWCUPDEW-SAMUYDCASA-N	430.917	3.689	30	40	IHEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C(C)C)cc1	13692084	QCQWYGDXYNDKTJ-QFIPXVFZSA-N	438.572	3.690	30	40	IHEB	
C=CCN1C(=O)c2ccc(C(=O)NC[C@@H](c3cccs3)N3CCC(C)CC3)cc2C1=O	14515182	NZQOTSVWQPZKCX-FQEVSTJZSA-N	437.565	3.733	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)o2)cc1	19938532	LAIKXJZUTTVATG-NRFANRHFSA-N	426.513	3.907	30	40	IHEB	
C#CCOc1ccc(CN2CCC(c3cc(=O)[nH]c(-c4ccccn4)n3)CC2)cc1OCC	57760518	KZPWPJOQKLGJGW-UHFFFAOYSA-N	444.535	3.622	30	40	IHEB	
CC(C)c1cc(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)nn1-c1ccncc1	89893347	NIDWFIHIKBXBJK-GOSISDBHSA-N	431.496	3.883	30	40	IHEB	
CCCOc1ccc(CN2C(=O)CS/C2=N\N=C/c2ccc(OC)c(OC)c2)cc1	100096315	MSUYTHVYEAQPGJ-ORNKEOETSA-N	427.526	3.958	30	40	IHEB	
Cc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)c1	408744157	YYWJDMSDAIGNPX-SBUZPKSBSA-N	430.327	3.832	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	794954	SDIATCKDAFPGTG-DYESRHJHSA-N	441.455	3.600	30	40	IHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(CC)CC)cc1	8920845	TXMVLYSJQGNLEH-MOBKVPTQSA-N	438.524	3.998	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	9187410	ISLHRHZWFSGYIO-NCUQJHPUSA-N	448.997	3.964	30	40	IHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(Cl)cc4)n(C(C)C)c3nc12	9456258	SUTZVQWXBLGCEN-NHFJDJAPSA-N	431.883	3.805	30	40	IHEB	
N#CCCn1c(SCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)nc2ccccc21	11960854	HJWNWJDCTOSFOI-UHFFFAOYSA-N	447.564	3.919	30	40	IHEB	
C=CCn1c(Cc2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)n[nH]c1=S	12823862	BDPDPCFGAGVMRO-UHFFFAOYSA-N	436.906	3.988	30	40	IHEB	
Cc1ccccc1NC(=O)Cc1nc(CN2CCN(c3ccc(C#N)cc3F)CC2)cs1	72309154	HAOCGUZPPNXJMZ-UHFFFAOYSA-N	449.555	3.966	30	40	IHEB	
CCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@]32C)O1	253503989	KPMVTEIRVTYPFF-FTLMRQBCSA-N	428.525	3.538	30	40	IHEB	biogenic
C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2cnccn2)CC1	257233553	GPSNKRSQHUGHMM-UHFFFAOYSA-N	446.576	3.972	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)NC1CCCCC1	409349716	VYEIYSZZGDIYFO-UHFFFAOYSA-N	447.992	3.589	30	40	IHEB	
COc1cc2cc(C#N)c(SCC(=O)N3CCN(c4ccccc4)CC3)nc2cc1OC	1355225	TYQRBYYAUHBQQA-UHFFFAOYSA-N	448.548	3.565	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2ccc(Br)cc2)cc1	1439634	FUGRPPUDDSKKIK-UGSOOPFHSA-N	430.298	3.717	30	40	IHEB	
CCOC(=O)c1ccc(-c2ccc(/C=C/c3[nH]c(=O)c(C#N)c(COC)c3[N+](=O)[O-])o2)cc1	8400813	JHRSDCPGNCQIHR-CSKARUKUSA-N	449.419	3.908	30	40	IHEB	
CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O	8917890	FMQMPHDZDWSSTG-GMECJLQCSA-N	428.437	3.659	30	40	IHEB	biogenic
Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccco2)c(C)c1	9442481	GWNCFNQSTDAOMF-UHFFFAOYSA-N	437.521	3.906	30	40	IHEB	
O=C(CSCc1ccccc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12922624	WWZOKRIHJOZJDB-UHFFFAOYSA-N	437.974	3.683	30	40	IHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1ccccc1F	20309364	ZEUALHBEVUVLNB-NRFANRHFSA-N	434.467	3.824	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccccn2)cc1	102733368	MUQIYHGRDKCLPP-HOGKFDNTSA-N	437.540	3.634	30	40	IHEB	
C=CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409286041	YJWZEQSIFURSKX-UHFFFAOYSA-N	443.257	3.823	30	40	IHEB	
N#Cc1ccc2c(c1)CCC[C@@H]2N1C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)cc2)C1=O	1615613771	YAQCWNRICYLPPI-OALUTQOASA-N	429.398	3.997	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1	677264	NPSKIJOXPCJZSN-UHFFFAOYSA-N	449.985	3.830	30	40	IHEB	
COC(=O)COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br	1093535	BNQKEOPZJXPBCL-LPYMAVHISA-N	433.302	3.588	30	40	IHEB	
CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	6162445	DJXNIOUBZDVSAN-RFVSGWPVSA-N	441.524	3.652	30	40	IHEB	
Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C#N)cc1)[C@H](NC(=O)c1ccccc1)C(=O)N2	9223933	GOWLXNRFDHHTAH-RPWUZVMVSA-N	447.498	3.935	30	40	IHEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(NC(C)=O)cc4)cs3)cc2C1=O	12760576	WVJQAEJSURGEFS-UHFFFAOYSA-N	446.488	3.803	30	40	IHEB	
COc1ccc(-c2nc(SCC(=O)N[C@@H](C)CCc3ccccc3)nc(O)c2C#N)cc1	12928852	ZVPHOVUEZDYCMP-INIZCTEOSA-N	448.548	3.959	30	40	IHEB	
N#Cc1ncn(CC(=O)NC[C@H](c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)n1	14143677	HKHUVNTYLVPRKB-MRXNPFEDSA-N	439.306	3.886	30	40	IHEB	
COc1cc(Br)c(CC(=O)OCc2cn3ccccc3c2C#N)cc1OC	14854202	DIEWVDORQGBSMV-UHFFFAOYSA-N	429.270	3.877	30	40	IHEB	
COc1ccc(N2C(=O)/C(=N/Nc3ccccc3)C(=O)N(c3ccccc3)C2=S)cc1	16973750	MYLWVICUQDADSF-LKUDQCMESA-N	430.489	3.828	30	40	IHEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCCS(=O)(=O)c1ccccc1	32865416	SFAKJLUSNBPGAE-UHFFFAOYSA-N	433.530	3.748	30	40	IHEB	
COc1cc(/C(O)=N/S(=O)(=O)c2ccc(Br)cc2)ccc1OC(F)F	69475746	VBYMWKDTZGWZIM-UHFFFAOYSA-N	436.230	3.753	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	100231400	SNWXRRXECORCIY-WKUHNXMISA-N	437.839	3.895	30	40	IHEB	
CC(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104262516	XCSLKVHFIVYYTR-XFQWXJFMSA-N	446.336	3.595	30	40	IHEB	
O=C(O)c1ccc(Cl)c(-c2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)o2)c1	408999783	VUDQHDYJWPFUIB-VROXFSQNSA-N	445.838	3.510	30	40	IHEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O	409135495	RMLMDRCIHDUUFA-LICLKQGHSA-N	442.855	3.705	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCC)C2=O)cc1OCC	409212042	LNUDIMOMHJSZKH-WJDWOHSUSA-N	438.933	3.866	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1	409353219	ZEPCWHTZZNBXBX-UHFFFAOYSA-N	434.383	3.611	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	9070578	YAFIXOHEFZYUAX-JOCHJYFZSA-N	431.492	3.950	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1F	9334550	DWJKGFCGWQYZLY-QKKBWIMNSA-N	425.456	3.764	30	40	IHEB	
C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1[C@H]1COc2ccccc2O1	9959761	LPFJHGCCBPYUMV-LJQANCHMSA-N	447.520	3.585	30	40	IHEB	
CCn1nnc2cc(C(=O)OCC(=O)Nc3c(C#N)c(C)c(C)n3-c3ccccc3)ccc21	14045190	MSGHWFPVQHEJNN-UHFFFAOYSA-N	442.479	3.526	30	40	IHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccc(F)cc1	20309376	PFKRVWMXTNLBDG-OAQYLSRUSA-N	434.467	3.824	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1	35079474	OKVQXVAYKDDNCZ-HNDQOOCDSA-N	429.488	3.780	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC	409101791	RKRLBMSIAAAXTF-MHWRWJLKSA-N	437.901	3.739	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=S)N(c3ccccc3C(=O)O)C2=O)cc1OC	2192951	ATSPARHSDGKNBE-PDGQHHTCSA-N	425.487	3.811	30	40	IHEB	
CN(c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1)S(=O)(=O)c1ccccc1F	3334862	GRYRKRDDUYLMPN-UHFFFAOYSA-N	439.468	3.540	30	40	IHEB	
COc1c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cccc1[N+](=O)[O-]	8702664	HIKOPPIAPYHNDJ-HYARGMPZSA-N	434.460	3.578	30	40	IHEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	9373922	XJNMFTYTZCZDHK-JOCHJYFZSA-N	438.524	3.709	30	40	IHEB	
C[C@@H](Sc1nnc(-c2ccccc2Cl)n1N)C(=O)Nc1ccc(C#N)c(Cl)c1	16717853	OBMSXNZBWJWFHN-SNVBAGLBSA-N	433.324	3.957	30	40	IHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H](C)c1ccc(F)cc1F	32777111	FXAUPCBMHMNXRS-MRXNPFEDSA-N	449.571	3.740	30	40	IHEB	
CCc1ccccc1O[C@H]1C(=O)N(CC(C)(C)N2CCOCC2)[C@H]1c1ccc(C#N)cc1	48235812	NBNPIRVBEMRIHP-BJKOFHAPSA-N	433.552	3.562	30	40	IHEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccc(Cl)cc2)CC1	59415274	GLPQCIJXHCDCDM-NMVSFQQOSA-N	445.003	3.989	30	40	IHEB	biogenic
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102859316	VBNYJKFHUWYZQR-MOBKVPTQSA-N	430.460	3.721	30	40	IHEB	
COC(=O)CC(=O)[C@]12O[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118936575	SHZXWBIEVZGEHK-IVNJZXJXSA-N	430.541	3.761	30	40	IHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)cc(Br)c1OC	409124161	HAXZZKFBNALJIT-CYBMUJFWSA-N	442.693	3.575	30	40	IHEB	
COCCn1c(NC(=O)c2ccc(Br)o2)c(C#N)c2nc3ccccc3nc21	3164035	LOLIEHJPSXDCOT-UHFFFAOYSA-N	440.257	3.710	30	40	IHEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(-c3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	3229618	ZYDZEKKCZDAWBD-NRFANRHFSA-N	447.494	3.916	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	8914699	KNHTVKFAZOVBHJ-GOSISDBHSA-N	426.450	3.845	30	40	IHEB	
CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)c1ccc(C#N)cc1	9426822	GCRRXZFDUKVIGB-UHFFFAOYSA-N	433.537	3.943	30	40	IHEB	
C#CCOc1cccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	14407952	JQFLDFQHMXYAKW-WEUBESEDSA-N	432.479	3.925	30	40	IHEB	
C=CCOc1ccc(/C=c2\sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1OC	16732833	NZHLSGBFLJMGBU-MOSHPQCFSA-N	445.500	3.994	30	40	IHEB	
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O	19558273	VJOZRJLJTJQAEQ-NOZRDPDXSA-N	448.563	3.557	30	40	IHEB	
C=CCOc1nc(SCC=C)nc2c1[C@@H](c1ccccc1)C(C(=O)OCC)=C(N)O2	67257839	JMESPMNATCXIOT-HNNXBMFYSA-N	425.510	3.577	30	40	IHEB	
O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O	72270822	PQTORGYBPZDIIF-UHFFFAOYSA-N	448.525	3.707	30	40	IHEB	
C#CCOc1ccccc1CN1CCN(c2c(F)cccc2[C@@H](O)c2cccnc2)CC1	72340668	WUHQBFYIFXQFLQ-SANMLTNESA-N	431.511	3.637	30	40	IHEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303443	JNGUMTRBZDJNEO-YMYHBSLRSA-N	448.997	3.883	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	101317296	KNHSERQPGWOHCF-JROKQLJMSA-N	426.991	3.912	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccccc1	102877260	NFLDQAUQLGNALL-LFVOPCPISA-N	427.570	3.914	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc(C(=O)O)c2)c(OCC)c1	108064752	KHTXZQKQZIDTKG-FOKLQQMPSA-N	435.933	3.834	30	40	IHEB	
C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)cc1	408703568	SXZJBFIDXAVHEI-UHFFFAOYSA-N	444.553	3.933	30	40	IHEB	
COCc1c(Br)c(C)n(CC(=O)Nc2cccc3ccccc23)c(=O)c1C#N	409373718	YJRXMEUUFSNHHM-UHFFFAOYSA-N	440.297	3.729	30	40	IHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1cccc(F)c1	409407923	WBYNCEXEBUWPAO-HTUUBCJYSA-N	434.467	3.944	30	40	IHEB	
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1	2422067	QDEQNCOZBSDVJI-MFKUBSTISA-N	427.489	3.882	30	40	IHEB	
O=C(O/N=C/c1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	8986544	NZSUHTWIQDGFFV-LPYMAVHISA-N	441.336	3.971	30	40	IHEB	
CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)O	9311667	IKVZTCRBSFISFJ-DJKKODMXSA-N	438.234	3.665	30	40	IHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1	13049968	WCVSBSAAOLZBAL-LFVRLGFBSA-N	433.508	3.951	30	40	IHEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2n[nH]c3ccccc23)n(Cc2ccc(F)cc2)c1C	16210506	CARQSLNJBOTEGY-UHFFFAOYSA-N	445.454	3.836	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C)o1	20149861	ZXGAKRHHGASVRB-OAQYLSRUSA-N	426.513	3.907	30	40	IHEB	
COc1ccc(-c2nc(SCC(=O)N[C@H](c3ccccc3)C(C)C)[nH]c(=O)c2C#N)cc1	32883006	NJXUYUIWMMHOCC-NRFANRHFSA-N	448.548	3.923	30	40	IHEB	
C=CCn1c(SCc2nc(-c3cccs3)oc2C)nnc1[C@H]1CCS(=O)(=O)C1	32893560	IUUSOENPYUQSCG-ZDUSSCGKSA-N	436.584	3.683	30	40	IHEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N/c1cccc(F)c1	100196146	DWTBAPPZUWJKHH-NPNYCVGBSA-N	429.473	3.593	30	40	IHEB	
COc1ccccc1[C@H]1/C(=C(\O)c2c[nH]c3ccccc23)C(=O)C(=O)N1CCCN(C)C	102751215	RQUBXEFUEGHOOH-MOBKVPTQSA-N	433.508	3.550	30	40	IHEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)o1	408588820	JVQOXLWNNUCFOA-DSECZLHOSA-N	438.487	3.828	30	40	IHEB	
Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1	408720008	VOEMADCNLPYTMM-FGEXJBCWSA-N	438.439	3.653	30	40	IHEB	
Cc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1C	408739937	BVRJXJMIGIKGLP-CTJICSLTSA-N	430.327	3.832	30	40	IHEB	
CCOC(=O)c1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)cc1	408771109	CLJVQSXIHBVBIJ-OEAKJJBVSA-N	426.494	3.994	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OC	409073161	VHCCIXGRTASAHR-LICLKQGHSA-N	426.856	3.752	30	40	IHEB	
CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCc1cccc([N+](=O)[O-])c1	409330221	JXQCGWXWZFOOQK-JMIUGGIZSA-N	431.495	3.767	30	40	IHEB	
Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1-c1ccc([N+](=O)[O-])cn1	409348734	SKUDHHXGUGDIJM-UHFFFAOYSA-N	440.419	3.540	30	40	IHEB	
C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1	2344271	VBYVZASMHUUGIH-LJQANCHMSA-N	447.926	3.946	30	40	IHEB	
CCOc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1OC	8456349	DUVDEAZSBYUBJU-YDZHTSKRSA-N	425.468	3.674	30	40	IHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccs3)oc12	9008543	OJKCUJBISDGNPH-WOOAAIBNSA-N	440.521	3.876	30	40	IHEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCN(C)C	9329064	RLEBMEHILIAGIC-JOCHJYFZSA-N	438.524	3.622	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CCCCC2)n(Cc2ccco2)c1C	9477869	UPSVCKMLUUMIGE-UHFFFAOYSA-N	439.545	3.840	30	40	IHEB	
Cc1cc(C)cc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)c1	102759080	MTGXKBHVOXOPEG-FAJYDZGRSA-N	439.519	3.843	30	40	IHEB	
O=C1[C@@H]2C[C@@H]3[C@@H](C[C@H]2C(=O)N1O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C1(Cl)Cl	254839577	AYXHIMBFYSLOGV-TZPLBDTCSA-N	439.937	3.849	30	40	IHEB	
COc1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)c(OC)c1	2294511	DVUDYEFPWTZHTG-ZDUSSCGKSA-N	427.219	3.837	30	40	IHEB	
CCOC(=O)N1C/C(=C/c2ccc(O)c(OC)c2)C(=O)/C(=C/c2ccc(O)c(OC)c2)C1	8727732	UBSLXCFJEWISAI-BUOZRGFLSA-N	439.464	3.623	30	40	IHEB	
Cc1ccc(NC(=O)[C@@H]2CCCN(CC(=O)c3cn(CCC#N)c4ccccc34)C2)nc1	72308197	YCTKOZITFUANDG-LJQANCHMSA-N	429.524	3.792	30	40	IHEB	
N#Cc1ccccc1NC(=O)C(=O)[C@@H](C(=O)c1ccccc1F)[C@H]1OC(=O)c2ccccc21	102915912	ZIIWEVVIUDNLCQ-OFNKIYASSA-N	442.402	3.616	30	40	IHEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(Br)c(O)c(OC)c3)C2=O)s1	138325312	KJLHXADBMLGTNJ-CBFBWWQMSA-N	440.344	3.995	30	40	IHEB	
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1	224969976	RVZYPLQBGLCSMN-UHFFFAOYSA-N	439.917	3.672	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCC#N	408854443	FXTJUKPHAMWUIM-DEDYPNTBSA-N	445.475	3.609	30	40	IHEB	
CC(=O)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1	409384761	FYQMNUBBXLYJBH-YDZHTSKRSA-N	445.313	3.640	30	40	IHEB	
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2	3558921	YNFUCSZGPVTUQI-UHFFFAOYSA-N	447.447	3.525	30	40	IHEB	
CC(=O)N1CCc2c(sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C#N)C1	9639552	LFOJKCBRPMHNBA-UHFFFAOYSA-N	426.479	3.900	30	40	IHEB	
C=CCOc1ccccc1[C@H]1C(C(=O)Nc2cc(OC)ccc2OC)=C(C)Nc2ncnn21	13564899	VKLMPGRXFQLEOS-QFIPXVFZSA-N	447.495	3.788	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)ccc1OC	19943676	MTVLYBYVDHDCIM-JOCHJYFZSA-N	438.524	3.624	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1	27390708	PGDPEIQKWCVTJY-UHFFFAOYSA-N	449.532	3.964	30	40	IHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32505110	ASTNLUZOSRQYTN-NUQINZOXSA-N	434.505	3.743	30	40	IHEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=S)Nc1ccc(Cl)cc1)OCO3	35292189	CHYAIQSTKXIIKB-UHFFFAOYSA-N	425.901	3.887	30	40	IHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C#N)c1ccc(OCc2ccccc2)cc1	69511664	XWPWFDUWIHNFKH-XMMPIXPASA-N	440.503	3.756	30	40	IHEB	
Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)cc1C	100432682	WJQLAUVNAMWXSJ-XLNRJJMWSA-N	429.519	3.688	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	102672713	ZXZCBGJITKWECU-RRQHQGNBSA-N	448.997	3.964	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	208453660	WNJJUMHPEBEABO-OQLLNIDSSA-N	445.258	3.680	30	40	IHEB	
N#CCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1	226078719	ZUSXFZOFSYMJSL-UHFFFAOYSA-N	433.533	3.625	30	40	IHEB	
N#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O	409092598	VPRICXRLTAZSTO-GRRFOWRYSA-N	439.356	3.732	30	40	IHEB	
CC[C@H](C)Oc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409357105	ITNVJACCAMMFRF-LBPRGKRZSA-N	446.301	3.933	30	40	IHEB	
CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc(O)cc2)cc1)N1C(=O)c2ccccc2C1=O	825144	MSWJHNFFURYQHS-JEWPKMHUSA-N	442.471	3.913	30	40	IHEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]1c1ccccc1	1386740	PRXFMTTUJTWQJI-ZCNNSNEGSA-N	434.423	3.515	30	40	IHEB	
CCCC[C@H]1C[C@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	2308884	FKJYQVALTNFPEO-MEDUHNTESA-N	434.148	3.580	30	40	IHEB	
C=CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccc(OC)cc2OC)=C(C)Nc2ncnn21	6461720	LLUMLFWTXNPLCC-JOCHJYFZSA-N	447.495	3.788	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1	9086135	JAFPDQWGHWMWKQ-GOSISDBHSA-N	446.297	3.682	30	40	IHEB	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@@H](C)NC(=O)c1ccccc1	9263389	KACHLPZSARGCRW-QGZVFWFLSA-N	447.564	3.637	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)o2)cc1	19938531	LAIKXJZUTTVATG-OAQYLSRUSA-N	426.513	3.907	30	40	IHEB	
CCOc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12	22998239	UZWSJKRDUPWLKV-UHFFFAOYSA-N	436.537	3.546	30	40	IHEB	
COc1cc(CN2CCN(c3cccc(F)c3C#N)CC2)cc(Br)c1OC	58157339	LOZPZIWLLBEXOK-UHFFFAOYSA-N	434.309	3.799	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)[C@@H]2C[C@H]2C)CCO1	253592601	XFZLZBBHEHJTSB-BYPCIHSKSA-N	436.527	3.591	30	40	IHEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccccc1Cl	408742456	RAWUCOAWTMHANU-AHURVMIPSA-N	436.718	3.869	30	40	IHEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1)Nc1ccc(Cl)cc1	409353512	MIZJDVXXQCZFKA-UHFFFAOYSA-N	448.866	3.655	30	40	IHEB	
CC(C)=CCC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@](C)(O)[C@@H]2O[C@@H]2C(=O)C(CO)=CC1	1772591226	MRONODIEWDCJKX-GKHOJIDUSA-N	432.557	3.583	30	40	IHEB	
CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccccc1[N+](=O)[O-]	959790	DLBJIFXLGUARDF-HNNXBMFYSA-N	426.498	3.991	30	40	IHEB	
O=C(O)c1ccccc1/N=N\C(=N\Nc1cc(S(=O)(=O)O)ccc1O)c1ccccc1	8602842	OWQUYBAASOSGNO-WLYXTFMZSA-N	440.437	3.895	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC	18198088	LARLVUJLMICSIW-OYHNWAKOSA-N	447.451	3.619	30	40	IHEB	
CN1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)CC1	20414419	FTMDCYUUECWNPV-RUZDIDTESA-N	448.567	3.670	30	40	IHEB	
N#Cc1c(CCCNC(=O)c2cccc(-n3cccc3)c2)nn(-c2ccc(F)cc2)c1N	31118699	FRSBKRJJUPTEKG-UHFFFAOYSA-N	428.471	3.619	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1	102860446	YGXDYFUKERSEOX-JBCNATCCSA-N	449.463	3.714	30	40	IHEB	
CCCCOC(=O)c1ccc(/N=C\[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1	408765845	YIBHKSKRXCHUKH-QHSFOXILSA-N	437.521	3.718	30	40	IHEB	
C=CCOc1c(Br)cc(/C=N/n2c(C)nnc2S)cc1Br	408852829	JAZXVZXYRHTPPA-FRKPEAEDSA-N	432.141	3.847	30	40	IHEB	
C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1O	1170262	AKFFMMIRCNIZJL-UNOMPAQXSA-N	436.533	3.968	30	40	IHEB	
CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)N(C)CCC#N)[C@@H](CC)C2)c1	5414919	BRKKOGCNTPNJRO-ROUUACIJSA-N	428.533	3.505	30	40	IHEB	biogenic,in-vitro
N#CCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1	8965866	QWYUNQXCSAETLG-UHFFFAOYSA-N	439.566	3.725	30	40	IHEB	
COc1cc(C(=O)Oc2ccc(/C=N/Nc3nc(C)cc(C)n3)cc2)cc(OC)c1OC	9464643	UOEQVJKDMJMTMT-ZMOGYAJESA-N	436.468	3.784	30	40	IHEB	
COc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1	10218693	FFKHZJPIDDHDCH-AWEZNQCLSA-N	432.567	3.946	30	40	IHEB	
CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)C[C@H]1COc2ccccc2O1	12825304	UCWGPGOTXMJCAH-FQEVSTJZSA-N	448.523	3.718	30	40	IHEB	
Cc1cc(C)c(C#N)c(N2CCCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)n1	20405371	MWBSBWXNNYBNOL-UHFFFAOYSA-N	439.368	3.778	30	40	IHEB	
C=CCOc1ccc2nc(C)n(-c3ccc(C(=O)NCc4ccccn4)cc3)c(=O)c2c1	20734384	SEHIKMRMOFNAKN-UHFFFAOYSA-N	426.476	3.584	30	40	IHEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(O)c3)ccc2O1	102618923	NIOJASFNNPBCKZ-BGJULJLKSA-N	442.471	3.733	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1OC	102928611	IWJBMQOUYCKYQD-MOBKVPTQSA-N	448.450	3.860	30	40	IHEB	
N#C[C@]1(CO)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218235740	VWOLALLKIHMQSE-IKGGRYGDSA-N	426.719	3.544	30	40	IHEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)s1	223081952	VOJZMYVKIGOMPR-UHFFFAOYSA-N	440.616	3.518	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)[C@@H]1C[C@@H]31	250851526	MGQHHJPBPXORSJ-CQCQFAPMSA-N	440.528	3.988	30	40	IHEB	
N#C[C@@H]1C[C@H]1c1c(Cl)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12	585163318	GPMGDUIAVSFGGH-WCBMZHEXSA-N	428.201	3.892	30	40	IHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)cc1	1102907	ZQRTZLPPEQDCRW-CAOOACKPSA-N	448.136	3.538	30	40	IHEB	
COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc34)cc2)nn1	1499836	YGGSLIIMEOCZST-OEAKJJBVSA-N	434.477	3.895	30	40	IHEB	
N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1sccc1C(N)=O	3406759	LQKOHGZIOODPHX-UHFFFAOYSA-N	437.502	3.665	30	40	IHEB	
C=CCn1c(C)cc(C(=O)CSc2nnc3n(CC=C)c(=O)c4ccccc4n23)c1C	3542891	FUDKZVUZGAHADP-UHFFFAOYSA-N	433.537	3.810	30	40	IHEB	
CNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)cc2)/C(=N/c2cccc(Cl)c2)S1	6878873	CHGVDSSQRQLVJE-GOTYSUTNSA-N	431.945	3.659	30	40	IHEB	
C[C@@H](OC(=O)COc1ccc(Cl)cc1Br)C(=O)Nc1ccc(C#N)cc1	9634490	FYPZNHFADRGSGU-LLVKDONJSA-N	437.677	3.923	30	40	IHEB	
C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1	12916049	WOCGZUSOIROIBC-HXUWFJFHSA-N	446.595	3.709	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccccn2)C1	19015799	SVOKDIUHCGTTLE-MHZLTWQESA-N	440.547	3.911	30	40	IHEB	
CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100972605	LPKVKUHYOBBNBL-OIAJMNCSSA-N	449.554	3.877	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2)nc1C	102803594	PIZHOKQIGAEZIY-HVESIFNPSA-N	434.473	3.864	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc(Br)c1	102930032	SJMQKRNPZCWTMQ-GHNGSUTGSA-N	446.297	3.526	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1Cl	102931812	NNKHEQQGXMUUAR-LFVOPCPISA-N	432.904	3.623	30	40	IHEB	
C=CCSc1nnc(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)s1	223261887	QDOPSKGXWOUXQS-UHFFFAOYSA-N	440.616	3.618	30	40	IHEB	
CCCC[C@@H]1CC(=O)O[C@@]1(C)C(=O)C[n+]1cc(Br)cc(Br)c1	1867923	OEVAQCVDGBUIEX-BDJLRTHQSA-N	434.148	3.580	30	40	IHEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC#N)n2Cc2ccccc2)c1	3428237	OIGCZVKIMAQHMO-UHFFFAOYSA-N	441.582	3.640	30	40	IHEB	
C/C(=N\O)[C@@]1([n+]2ccccc2)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	12660452	GVQQNLKRJFAPTL-AAKZFQPTSA-O	425.593	3.814	30	40	IHEB	biogenic
C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2c(C)nn(C)c2C)cc1OC	13057526	SJPHOUJRWMVUBR-ACUNGTFPSA-N	439.556	3.831	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Cl	13565840	AGHRBVQAPVVXMY-XNTDXEJSSA-N	439.320	3.664	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OCC)cc2)cc1	16805765	CHDWXSBCQMMYSW-JOCHJYFZSA-N	437.492	3.875	30	40	IHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)s1	102537771	XXGYEONHNPWQQP-WOOAAIBNSA-N	427.570	3.867	30	40	IHEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(O)c3)ccc2O1	102771366	XOTNVCWDHJNBHT-CTVAMRBASA-N	431.444	3.931	30	40	IHEB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(CC#N)cc1	223219666	QKKOSNUNHNNGJQ-UHFFFAOYSA-N	441.553	3.507	30	40	IHEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OCC)c(O)c([N+](=O)[O-])c3)S2)cc1	408955289	WTNBNFMYWJWPAU-GZTJUZNOSA-N	429.454	3.989	30	40	IHEB	
CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2Cl)C2=C1C(=O)CC(C)(C)C2	9446636	XVYIHISYEGLCAS-LJQANCHMSA-N	428.838	3.763	30	40	IHEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1	10008736	CWYLQUDMTOQZGK-UHFFFAOYSA-N	442.581	3.865	30	40	IHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(NC(C)=O)cc1	16789235	MAGAEEVOWYZZNK-UHFFFAOYSA-N	437.525	3.732	30	40	IHEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)cc1	20193166	YTQBTIKVOPWLQU-JOCHJYFZSA-N	436.508	3.679	30	40	IHEB	
C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1S[C@H](C)C(=O)N1CCNC1=O	25709171	JWEJHMGBJWROJD-MRXNPFEDSA-N	443.573	3.507	30	40	IHEB	
COCCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(C#N)cc2)C[C@H]1C(C)C	30882004	STQLXKQMWZYICQ-VABKMULXSA-N	425.573	3.572	30	40	IHEB	biogenic,in-vitro
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2C)c1	32503839	JQZXXROOPGQTQE-SJYAKKJOSA-N	448.997	3.801	30	40	IHEB	
C=CCn1c(SCCc2ccc(OC(F)(F)F)cc2)nnc1[C@H]1CCS(=O)(=O)C1	95459937	IIVOPVNXRMDWOA-AWEZNQCLSA-N	447.504	3.600	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)O)CC(=O)N2CCc2ccccc2F)cc1	100129089	OSWPRHJVGVINAC-RWUVGJFLSA-N	444.484	3.651	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2)c1	102510590	OVKQYXLUHCTDBP-HOGKFDNTSA-N	430.460	3.721	30	40	IHEB	
N#CCOc1ccccc1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	409041595	KCEYPIURYISGOY-ACJDTBMBSA-N	433.467	3.815	30	40	IHEB	
COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)ccc1O	6280938	BYLDLPGWHIMRGT-LFVRLGFBSA-N	433.508	3.957	30	40	IHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1cc2ccccc2o1	9270624	HWYQAZLGBITSNC-ZHHPLPSFSA-N	446.503	3.577	30	40	IHEB	
C/C(=N\N=C1/NC(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S1)c1ccc(F)cc1F	12529290	AIDXAZBGMRWHBU-ROCQKPIASA-N	430.480	3.922	30	40	IHEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1C	20310069	LIYVIZGLGQHEQA-NRFANRHFSA-N	426.488	3.678	30	40	IHEB	
N#Cc1ccc(OS(=O)(=O)CC2CCN(C(=O)OCc3ccccc3)CC2)c(Cl)c1	95394571	NFOJRVHZBYBDOJ-UHFFFAOYSA-N	448.928	3.969	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1	102804347	CCAAXQHUFXNFRH-MRJHHRETSA-N	435.455	3.543	30	40	IHEB	
CCN(CC)c1ccc(/C=N\Nc2nc3nonc3nc2Nc2ccc(F)cc2)c(O)c1	102878250	YEQJIOJCOGIMBF-FMCGGJTJSA-N	436.451	3.893	30	40	IHEB	
O=C1C(=O)N(c2ccccn2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102895955	ICHVKHKEWRNKHM-LFVOPCPISA-N	446.375	3.524	30	40	IHEB	
C=CCOc1cccc(CN(C)C(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)c1	224516939	KTYVIMNWIBMYMU-UHFFFAOYSA-N	428.554	3.762	30	40	IHEB	
N#CCNC(=O)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F	2756496	CXFLCXKADUUTPN-MNOVXSKESA-N	428.212	3.559	30	40	IHEB	
C/C(=N\OC(=O)c1nn(C)cc1I)c1ccc(Cl)cc1Cl	8856301	YNOJJLJWMNKYRN-CNHKJKLMSA-N	438.052	3.913	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(Cl)cc1	9969615	IUSZINPSURETBD-RNODOKPDSA-N	427.884	3.888	30	40	IHEB	
Cn1c([C@@H](C#N)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc2ccccc21	33697384	WDGPKBANZWELSM-IBGZPJMESA-N	436.537	3.628	30	40	IHEB	
O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(C#Cc2ccccn2)c1	40051056	GRSBJCUKLATAMB-UHFFFAOYSA-N	439.496	3.782	30	40	IHEB	
CC1=C/C(=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc2/C1=N\Nc1ccc([N+](=O)[O-])cn1	104364385	NKJNCLZVLICWJE-NIMFIVDCSA-N	444.411	3.885	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1	408614263	AJEHMAJSQAUZAQ-CYBMUJFWSA-N	432.307	3.901	30	40	IHEB	
C/N=C1/S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C(=O)N1C	408928987	GHIVKJTVPDQFKT-WWEJHTRKSA-N	444.425	3.836	30	40	IHEB	
CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3c(F)cccc3Cl)CC(=O)N21	2098090	GWPMRMOSZQDYGC-PBWVZGNXSA-N	438.890	3.825	30	40	IHEB	biogenic
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc12	3293977	SAOJCCRFHMXVRU-UHFFFAOYSA-N	439.928	3.923	30	40	IHEB	
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)C1=O	3398890	XFUSMQHBVJMOMD-QYXYNGTPSA-N	438.774	3.651	30	40	IHEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCN(c2nc3ccccc3o2)CC1	9508670	SPBMRWFFEJBPKC-UHFFFAOYSA-N	438.871	3.751	30	40	IHEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1	12552390	JFXWDTIZGAZROV-UHFFFAOYSA-N	446.488	3.939	30	40	IHEB	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1	15989108	RJBLNDDUWYPSEN-XVOBZGQLSA-N	449.510	3.941	30	40	IHEB	
C=CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1	17096667	HSVAEKQFVOSXQN-YBFXNURJSA-N	429.723	3.980	30	40	IHEB	
Cc1nn(-c2ccccc2)c(COC(=O)C2CCN(C(=O)c3cccs3)CC2)c1C#N	19390636	VRTXMINLJABVRW-UHFFFAOYSA-N	434.521	3.710	30	40	IHEB	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O	20154650	LSWJESNJJRTTFY-FZMZJTMJSA-N	442.855	3.967	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)[C@@H]1c1cccc(OC)c1	20218876	MDVJESKDAWATER-OTOIZHKDSA-N	438.524	3.998	30	40	IHEB	
Cc1ccc(-c2ccsc2/C(O)=N/S(=O)(=O)c2ccc(CNC(N)=O)cc2)cc1	48304338	DXYXFKSJXIAEQC-UHFFFAOYSA-N	429.523	3.585	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	101303036	BHCQQVDKQAPDFH-QNWGQDPCSA-N	441.018	3.907	30	40	IHEB	
O=C(O)c1cccc(NC2=C/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3C2=O)c1	102920855	NYHRCQDHUKKCOK-QQTULTPQSA-N	432.457	3.755	30	40	IHEB	
C=CCN(CC=C)CN1C(=O)/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc21	110174501	KMHRQGIGJHANDZ-PNHLSOANSA-N	441.535	3.583	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	169702913	XQXIIYDDWCIRTG-JGAQIPAXSA-N	429.488	3.780	30	40	IHEB	
C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(Br)cc1	224735299	QQLGWDHKSBYKNO-UHFFFAOYSA-N	427.276	3.747	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1cccc(C)c1	408917312	QXDJPWYTFDNIOJ-XDHOZWIPSA-N	436.533	3.568	30	40	IHEB	
N#CCOc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531385626	ZJIKYIOCLMNNCS-MFKUBSTISA-N	425.404	3.756	30	40	IHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1	934470	GKFJBBAIPBNTIL-MRXNPFEDSA-N	425.397	3.973	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C	3631479	BCXXITKLCFHEPT-RFVSGWPVSA-N	441.524	3.650	30	40	IHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(CC)CC)c1	9073854	BBPZYSAJLVXLBV-HOGKFDNTSA-N	438.524	3.998	30	40	IHEB	
Cc1cccc(C)c1/N=C1\NN=C(c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CS1	12527819	VBHWRSGTJDXGFU-HNNXBMFYSA-N	428.583	3.742	30	40	IHEB	
COc1ccc(S(=O)(=O)O/N=C2\CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	12952307	URMANQHESLCSOL-RJCBAWPRSA-N	449.441	3.931	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)cc1	100216550	KKPVBBCUOMCYRP-PJXFJRINSA-N	429.473	3.593	30	40	IHEB	
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312967	FTHBKRDYEVDHQZ-SJYAKKJOSA-N	448.997	3.801	30	40	IHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccccc1	102962192	ZZNPSAUDUXRKFA-KHOFPDMRSA-N	440.481	3.750	30	40	IHEB	
CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1	408954687	UNVHIPFILCZVHG-CPNJWEJPSA-N	426.494	3.919	30	40	IHEB	
C=CCn1c(COc2ccccc2F)nnc1SCc1nc2ccsc2c(=O)[nH]1	2621027	UIKHSFDMVOSGPP-UHFFFAOYSA-N	429.502	3.773	30	40	IHEB	
COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)CCC#N)c3N2)cc1OC	3012452	DJXNYSCAOGQOBJ-RHSMWYFYSA-N	437.422	3.546	30	40	IHEB	
COCCN1C(=O)[C@H](CC(=O)NCCC(C)C)S/C1=N\c1cccc2ccccc12	6077781	ZPFIITYRTDQHLH-ZPKJPUMHSA-N	427.570	3.970	30	40	IHEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cccc4ccccc34)cc2C1=O	9702002	LUUVUURJIOHLJW-HNNXBMFYSA-N	428.444	3.806	30	40	IHEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1cccc(OC)c1)N1c3ccc(Cl)cc3C=C[C@H]21	13721171	MXSBLONLZBEEEB-YSFYHYPLSA-N	448.906	3.603	30	40	IHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(O)(Cc5ccccc5)CC4)[C@H]3[C@H]3O[C@@]132	100772193	SEFBXNOHHRTZSK-BHPUFFAESA-N	439.596	3.581	30	40	IHEB	biogenic
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)ccc1O	102609920	ZGVIQQHVOBJJRB-MRJHHRETSA-N	446.415	3.935	30	40	IHEB	
COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(I)c1OC	408982069	XLRDUWUJTVFPBT-UHFFFAOYSA-N	435.265	3.703	30	40	IHEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OCC	409021331	BUWIERHOTSWYNZ-DEDYPNTBSA-N	449.507	3.662	30	40	IHEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N[C@H](C)c1ccccc1	409332831	RZPZAJSJNIIQCU-GOSISDBHSA-N	449.580	3.672	30	40	IHEB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C#N)cc2F)sc2c1CCCC2	9235990	FAMAIJPVIKWXGI-UHFFFAOYSA-N	430.457	3.610	30	40	IHEB	
C=CCc1ccc(OCC(=O)Nc2cc3c(cc2Br)OCCO3)c(OC)c1	16008875	GZRGNSQAJFSDPA-UHFFFAOYSA-N	434.286	3.975	30	40	IHEB	
COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccc(F)cc3)CC2)o1	21799678	YKAPSUVKJRZPQB-DHZHZOJOSA-N	432.455	3.827	30	40	IHEB	
C=C(C)CN1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)c4ccccc4)ccc23)CC1	31818900	DRXKLHPMDRVYDH-QHCPKHFHSA-N	432.524	3.740	30	40	IHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc2c(c1)CCC2	32777086	HVNDFXBMOFBNSU-UHFFFAOYSA-N	425.602	3.712	30	40	IHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(Br)cc2)no1	101069977	PALFAWMBPODHET-UYTDBDHRSA-N	429.226	3.965	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1C	101164684	FYRXUNFFODWHFR-UHFFFAOYSA-N	439.516	3.572	30	40	IHEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1	222805972	IBJVBCHVLJEDLQ-MRXNPFEDSA-N	430.932	3.619	30	40	IHEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)c1	6783492	XKWLXKJXWCLCAC-MRJHHRETSA-N	426.513	3.750	30	40	IHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(Cl)cc4)n(CC(C)C)c3nc12	8738051	PVDDGRSCINXYSO-SGWCAAJKSA-N	445.910	3.880	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1OC	9436313	ACSBJXPLBWVWAZ-JOCHJYFZSA-N	439.508	3.955	30	40	IHEB	
Cc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1	9834430	VZIWXCOGAHQYEA-UHFFFAOYSA-N	447.524	3.633	30	40	IHEB	
N#Cc1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCC2	10187181	DWTIIQOJIQUQEB-LBPRGKRZSA-N	441.987	3.615	30	40	IHEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1	20561706	JJODYIVJJCBWJV-PVLSJSCWSA-N	425.525	3.950	30	40	IHEB	
C/C(=N\OCC(=O)Nc1ccc(N2CCOCC2)cc1)c1nc2ccccc2n1C(F)F	22322418	OPFNEWOMFZLWPS-JFLMPSFJSA-N	443.454	3.647	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OC)cc2)cc1Cl	27988920	SPDCLBIZTUVRLC-FQEVSTJZSA-N	445.899	3.972	30	40	IHEB	
COC(=O)c1ccc(OC)c(/N=C(\O)N2CCc3nc[nH]c3[C@H]2c2cccc(F)c2F)c1	82087986	WGLPYOQRGZXJTA-HXUWFJFHSA-N	442.422	3.676	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1	102539178	CVAIVAPPGKCPLA-MRJHHRETSA-N	426.488	3.598	30	40	IHEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102596605	NTGWHGIXQGAVCG-LFVOPCPISA-N	449.375	3.718	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c(OC)c1	102739476	UABUOFUTRZPXBY-HOGKFDNTSA-N	448.450	3.860	30	40	IHEB	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	226668871	JEVSHMCMAQZPOA-NIQKULCCSA-N	443.459	3.561	30	40	IHEB	
C=CCOc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409401766	CAFWWLVWJCULOQ-BIPCEHGGSA-N	445.313	3.554	30	40	IHEB	
COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(I)c1OC	2772523	KEDVFLKNBMAGRB-VCHYOVAHSA-N	441.294	3.629	30	40	IHEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21	8927791	XRYGKQKUHCTVHK-QQOLHMHLSA-N	445.446	3.961	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1F	33740894	KXIMFQRHPJRYHP-HNNXBMFYSA-N	439.516	3.825	30	40	IHEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1ccnc(Oc2ccccc2)c1	40110619	AQBGCFLQLAVERO-UHFFFAOYSA-N	426.480	3.654	30	40	IHEB	
CCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(C)c1=O	97954084	CXMFCVACTGOYPM-UHFFFAOYSA-N	439.560	3.808	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)c(C)c1	103931803	YSRDWUMMSUQXBU-MOBKVPTQSA-N	430.460	3.726	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Br)c3)c2C)C(=O)NC1=S	408903588	TXIWYKOUQQLZJC-LICLKQGHSA-N	444.354	3.669	30	40	IHEB	
Brc1cc(Br)c(N(C[C@@H]2CO2)C[C@@H]2CO2)c(Br)c1	3122831	MODMUHZSYIODLE-RKDXNWHRSA-N	441.945	3.578	30	40	IHEB	
CSCC[C@H](C(=O)[C@@H](C#N)c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O	3329627	JJBLBINLDWSIGL-NVXWUHKLSA-N	435.530	3.890	30	40	IHEB	
CC(C)NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O	9058170	JIJIFKHVOWTPEY-ZMOGYAJESA-N	431.521	3.852	30	40	IHEB	
N#CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1	12796814	NFDCHZAXQMMKNU-UHFFFAOYSA-N	425.554	3.889	30	40	IHEB	
Cc1ccc(/N=C2\C(=O)N(CN3CCC4(CC3)OCCO4)c3ccccc32)cc1Cl	14944471	SMMPFPCQIAFIOG-DAFNUICNSA-N	425.916	3.912	30	40	IHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc(Br)ccc2O)c1	15181061	NQSHRBCHWCMVFM-UHFFFAOYSA-N	431.286	3.875	30	40	IHEB	
Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1	17843639	BQGOMFRXDBENCQ-UHFFFAOYSA-N	446.580	3.522	30	40	IHEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1	21252070	RMOSGHNUSIKYCL-GFCCVEGCSA-N	435.358	3.621	30	40	IHEB	
CCSc1nnc(C)n1N/C(S)=N/C(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	33685547	ZDDURDUUXXDGJC-UHFFFAOYSA-N	432.487	3.536	30	40	IHEB	
CCc1ccsc1/C(O)=N/S(=O)(=O)c1cc(OC)c(OC)cc1Br	83827797	PURWUQAWKMBFAY-UHFFFAOYSA-N	434.333	3.784	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(N(C)C)cc2)C1=O	409006410	JJBNFXGVIWYVDC-RGEXLXHISA-N	436.533	3.923	30	40	IHEB	
COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(OC)c1OC	6878881	UGFOHJQHNUTABP-NAXWDIBWSA-N	428.466	3.644	30	40	IHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(F)cc3)oc12	8902131	ACMWODPQKUSPPV-YDJIHCHBSA-N	438.455	3.564	30	40	IHEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC[C@@H]2CCCO2)ccc1Cl	9128935	XOFVIEFNZSVTGJ-SFHVURJKSA-N	434.945	3.630	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC	18198090	LARLVUJLMICSIW-IVZQSRNASA-N	447.451	3.619	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	20079829	HAFLCGHUUWUGEI-OAQYLSRUSA-N	437.496	3.823	30	40	IHEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCC(=O)O	59136352	VCFKRVQBZFNEOA-RVDMUPIBSA-N	440.452	3.689	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102803538	NGZCRZJDNXZSLF-SELCWUDQSA-N	426.450	3.688	30	40	IHEB	
C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc2c(c1)OCCO2	224841158	ZHECYNKPFFXKPW-UHFFFAOYSA-N	428.279	3.741	30	40	IHEB	
CCOc1cc2c(cc1C=Nn1c(CC)nc3ccc(Br)cc3c1=O)OCO2	409301216	BTXROZFWXUYFIU-UHFFFAOYSA-N	444.285	3.731	30	40	IHEB	
COc1cc(/C=N/n2c(C)nc3c([nH]c4ccc(Br)cc43)c2=O)ccc1O	2258748	QBTUMTQDWOWMND-ZVBGSRNCSA-N	427.258	3.545	30	40	IHEB	
O=S(=O)(O)c1ccc(N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)cc1	3190263	BHLVOMNQXIXUTK-WKAVQYMISA-N	439.537	3.795	30	40	IHEB	
C=CCn1c(-c2ccncc2)nn(CN(C)CCc2ccc(OC)c(OC)c2)c1=S	3291132	WDYMHAYXYGTCMA-UHFFFAOYSA-N	425.558	3.811	30	40	IHEB	
Cc1c(C)n(CCCN(C)C)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12	9409561	CMNWABDAIRKMAC-BRJLIKDPSA-N	439.951	3.852	30	40	IHEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)cc1OCC	12111590	YXDMJWRYQWFVJL-JOCHJYFZSA-N	435.476	3.602	30	40	IHEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccc(F)cc1)c1sccc1C	12874249	IEGMVHILIUUPTC-KRWDZBQOSA-N	430.530	3.733	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c(OC)c1	13049979	NNMYVNOKKPKWFA-LFVRLGFBSA-N	433.508	3.951	30	40	IHEB	
C[C@@H]1[C@@H](NC(=O)C2CCCCC2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@@H]12	20466563	OJKGIBYPXMQRMV-YWHDMBOESA-N	445.648	3.883	30	40	IHEB	biogenic,in-vitro
CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3cccc(C)c3)CC(=O)N2C)cc1	100213119	URQUGTZPXFXYAK-RWUVGJFLSA-N	425.510	3.762	30	40	IHEB	
C=CCN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(OC)c(Br)c1	224878705	WUFIWYNHUAFRFI-UHFFFAOYSA-N	442.331	3.856	30	40	IHEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCCOC)c3c(CC)cccc23)C1=O	409123555	COUYMGSJAWBLLX-UYRXBGFRSA-N	441.553	3.579	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccc2c(c1)OCO2	9290063	SULXMPCDQANJIM-UHFFFAOYSA-N	438.509	3.989	30	40	IHEB	
CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2	17268833	HVRNRWYWGVMDRO-APPDUMDISA-N	427.526	3.939	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl)c1cccs1	20082525	YFSKVUYXKBWBGI-LJQANCHMSA-N	446.956	3.702	30	40	IHEB	
C=CCc1c(OCC(=O)Nc2ccc(F)c(Cl)c2)ccc2nc3n(c(=O)c12)CCC3	20426727	IPDCRGSURCRQHJ-UHFFFAOYSA-N	427.863	3.881	30	40	IHEB	
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@]12C	79044818	VWUYCCFTZNMQOR-AHLAAXOLSA-N	444.499	3.597	30	40	IHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCOC)cc1	102925880	CPAIYLJJNRPAMC-HOGKFDNTSA-N	437.492	3.718	30	40	IHEB	
N#CCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F	408563068	IDQWCODZSAKPLB-GFCCVEGCSA-N	431.695	3.712	30	40	IHEB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1C	408589996	NUPGCYTXCGELAP-WFCNHUNLSA-N	448.479	3.542	30	40	IHEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@@H](C)NC(=O)c1ccccc1	409327471	JYMNJBNXYGGUKA-ZHALLVOQSA-N	441.601	3.742	30	40	IHEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OC(C)C	409363318	VWLIDLVDRVKGLP-UHFFFAOYSA-N	432.274	3.543	30	40	IHEB	
CCOc1c(Br)cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)cc1OC	959422	SWHKLLHJTNXLDO-INIZCTEOSA-N	448.321	3.501	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	8871830	FAETWEOLEYTVOY-OAQYLSRUSA-N	440.927	3.559	30	40	IHEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1	9339981	XDQYDMRTAFCGIE-SELCWUDQSA-N	444.827	3.535	30	40	IHEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1	9353058	QUXCYUHKHORHGT-JOCHJYFZSA-N	441.491	3.508	30	40	IHEB	
CC(=O)OCc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br	16972181	QAQRWEUWQAIMSI-QGMBQPNBSA-N	437.206	3.775	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(OC)cc2)cc1	17837966	ZXPPCUMGQXIGHS-JOCHJYFZSA-N	430.460	3.877	30	40	IHEB	
N#Cc1c(N)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c1Cc1ccccc1	27490360	AMWUMVSISRHNRF-UHFFFAOYSA-N	429.461	3.881	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(NCc3cccs3)o2)cc1S(=O)(=O)N1CCCCC1	40267623	FXUMKZRTCHCXIW-UHFFFAOYSA-N	432.527	3.963	30	40	IHEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)cc1	102512678	BACWBSDXYGMTOS-JBCNATCCSA-N	431.444	3.997	30	40	IHEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Cl)c1Cl)C1=C(N2)c2ccccc2C1=O	2344707	JCZDARBYPLNALI-CQSZACIVSA-N	440.286	3.556	30	40	IHEB	
CCN(CC(=O)Nc1ccc(Br)cc1)CC(=O)Nc1ccc(C#N)c(Cl)c1	3350489	ZUNLILPIAFKDGY-UHFFFAOYSA-N	449.736	3.873	30	40	IHEB	
CCOC(=O)CN(C(=O)CSc1nc2ccc(OC)cc2cc1C#N)c1ccccc1	6089310	RNDAKCPGRHUBTH-UHFFFAOYSA-N	435.505	3.803	30	40	IHEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)cc1OC	12418451	XDZIDDQNMOFKTG-UHFFFAOYSA-N	432.480	3.501	30	40	IHEB	
COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN(C)C)ccc1O	19973987	ZDLLNMQKDPHORB-QFIPXVFZSA-N	438.524	3.548	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccnc1	20219841	FGKXFWRQHNRIAC-NRFANRHFSA-N	449.507	3.757	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@@H]1c1ccc(Cl)cc1	20310651	HNFFFOARVXNNTJ-FQEVSTJZSA-N	428.916	3.966	30	40	IHEB	
Cc1c(Cl)c(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nc2ccccc12	20685172	ZTMWVAQWJXDJSR-UHFFFAOYSA-N	440.956	3.575	30	40	IHEB	
C=CCn1c(N)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1	32779020	UTGGAEFYESDDNP-UHFFFAOYSA-N	440.495	3.786	30	40	IHEB	
C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cnc3onc(C)c3c2)cc1OC	32905853	UTOMZCUQDQGZDJ-LJQANCHMSA-N	437.496	3.926	30	40	IHEB	
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)/N=C(\O)CCNC(=O)NCc1ccccc1	40129762	BEDISQHBCZAUOL-UHFFFAOYSA-N	431.558	3.827	30	40	IHEB	
C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)cc1	225923538	OPZKYBGMRROFBW-UHFFFAOYSA-N	440.924	3.881	30	40	IHEB	
N#Cc1ccc(Cl)cc1N=C[C@@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408536247	QROTZUOOVLNXOF-CQSZACIVSA-N	434.761	3.832	30	40	IHEB	
O=C(O)c1cc(C(=O)O)cc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1	409008362	WMWNKYFRAMGIAW-AWQFTUOYSA-N	440.324	3.605	30	40	IHEB	
CN(CCN(C)C(=O)c1ccc(C2(C#N)CC2)cc1)C(=O)c1ccc(C2(C#N)CC2)cc1	537493168	OXAMTOQIJHJDHE-UHFFFAOYSA-N	426.520	3.641	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)O)c(Cl)c1	654720	UCVFVVUMKGRSBX-IBGZPJMESA-N	439.851	3.545	30	40	IHEB	
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O	1875471	ROYWMEWWBGZAGO-FSJBWODESA-N	449.517	3.649	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc21	8959527	HQYPZVMGTOJBEV-UHFFFAOYSA-N	440.496	3.902	30	40	IHEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3cccc4ccccc34)NC2=O)cc1	9662122	XCTIMPHNJGLKBN-LSCMLXDISA-N	432.505	3.799	30	40	IHEB	
COc1ccc2nc(NC(=O)CSc3nc(N)c(C#N)c(C4CC4)c3C#N)sc2c1	13577375	BRJJPGJQAJIKKW-UHFFFAOYSA-N	436.522	3.634	30	40	IHEB	
Cn1cc(C(=O)OCc2cn3ccccc3c2C#N)c(-c2ccc3c(c2)OCCCO3)n1	32898864	CYFVUSSKZAMNSG-UHFFFAOYSA-N	428.448	3.730	30	40	IHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1F	101316342	JTSBLZCBSZDXSN-JBZDTAIVSA-N	441.499	3.925	30	40	IHEB	
CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N1CCC(OCC)CC1	101433442	JANVYMUWGKTULN-OAQYLSRUSA-N	439.641	3.685	30	40	IHEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1	13690096	WRYXFHHJIOOFET-FQEVSTJZSA-N	436.899	3.864	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1	15952671	OEZWAYHNCIMUPY-QFIPXVFZSA-N	446.459	3.890	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c([nH]c3ccccc32)c1=O	16942215	CORLWTQDORZBJV-UHFFFAOYSA-N	448.504	3.581	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)c(C)c1	17146402	PQPQWUGHMPSJPN-QFIPXVFZSA-N	430.460	3.883	30	40	IHEB	biogenic
C=CCN(Cc1ccc(OC)cc1)Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC	59423223	SVYPFJKHHHSKJC-UHFFFAOYSA-N	442.585	3.503	30	40	IHEB	
CCOC(=O)N1CCN(Cc2c(O)cc(C)c3c2O/C(=C\c2cccs2)C3=O)CC1	94993327	VAOCNLYEMGUMMH-PDGQHHTCSA-N	428.510	3.652	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973630	PFONMEFPFCSMPO-YISMEOAQSA-N	432.498	3.682	30	40	IHEB	
CCCCOc1cccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310321	CUZGQJWMEOYCIY-SFEJASTKSA-N	444.578	3.781	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c(OC)c1	102737500	JDPXWAQGTGZLNI-MOBKVPTQSA-N	430.460	3.721	30	40	IHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)c1	106361207	CRJYRHAZWRGJTN-BDNKGGJHSA-N	430.460	3.654	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(OC)c1	409297197	SJRMTLNOINDNCS-UHFFFAOYSA-N	444.285	3.538	30	40	IHEB	
CCOc1cc(/C=N/n2c(N)c(C(=O)N[C@H](C)CC)c3nc4ccccc4nc32)ccc1O	1278874	BCVWKKMVFBEUFT-WOLHVBPDSA-N	446.511	3.682	30	40	IHEB	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)O)cc1)N(C(C)=O)c1ccccc1-2	2470523	JLVODFPKURFHLS-HXUWFJFHSA-N	434.477	3.959	30	40	IHEB	
CC(C)n1/c(=N/C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	9222215	JUFQCZDNRZOAIA-QULHNANASA-N	443.894	3.896	30	40	IHEB	
C=CCn1c(SC[C@H]2CN=C(c3ccccc3)O2)nnc1[C@H]1COc2ccccc2O1	13008748	BAWCWTLNMWKCKE-YLJYHZDGSA-N	434.521	3.914	30	40	IHEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)c2ccccc21	16732849	ZGIWSUDXPNXMMP-VXPUYCOJSA-N	442.544	3.566	30	40	IHEB	
COc1ccc(CN2CN/C(=N\c3nc(C)cc(C)n3)N(Cc3ccc(OC)cc3)C2)cc1	19320888	HHFTZXSKANTTSL-UHFFFAOYSA-N	446.555	3.621	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1	20132620	GEMLQUPRUBEATF-LJQANCHMSA-N	443.569	3.689	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCCSCc2cccc(Cl)c2)cc1)S(C)(=O)=O	409406816	CWQYZIVZNRCKSO-UHFFFAOYSA-N	439.002	3.955	30	40	IHEB	
N#Cc1cccnc1N1C[C@H]2CN(c3nc4ccc(Br)cc4s3)C[C@@H]2C1	2086868794	KTFDBKQOSISTGM-KBPBESRZSA-N	426.343	3.898	30	40	IHEB	
O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(c2ccccc2)C1=O	1058834	TUYSAMYDJRRLGP-GDYTUPFQSA-N	432.299	3.762	30	40	IHEB	
C#CCOc1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	3769622	PBRXJIPEIGDLFR-VXLYETTFSA-N	425.487	3.842	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)cc1	9046591	KVZLTCVTOXNQAA-JOCHJYFZSA-N	438.524	3.624	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	9187206	ZXZCBGJITKWECU-NCUQJHPUSA-N	448.997	3.964	30	40	IHEB	
N#CCn1c(CSc2nnc(Cc3cccs3)n2C2CC2)nc2ccccc2c1=O	9500965	XLIIHBPQQLHYHM-UHFFFAOYSA-N	434.550	3.791	30	40	IHEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cccc(Cl)c1Cl	11692253	HIQWRICCCFROSH-GWANWOLASA-N	427.291	3.604	30	40	IHEB	
COCCn1c(S[C@@H](C)C(=O)Nc2sccc2C#N)nc2cc(Cl)ccc2c1=O	12770104	CXKINVOBKAXMRL-NSHDSACASA-N	448.957	3.749	30	40	IHEB	
COc1ccccc1/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1	13688337	ULCVYRHHYBTAAE-OAHLLOKOSA-N	434.315	3.706	30	40	IHEB	
C=CCN1CCN(C(=O)c2cn(C)cn2)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19290784	OWKROKGGYTXSKO-OAQYLSRUSA-N	446.526	3.556	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1cccc(OC)c1	20310556	MKHODBFJTVSKQH-QFIPXVFZSA-N	438.524	3.629	30	40	IHEB	
Nc1nc(N2CCOCC2)nc2c1[C@H](c1cccc3ccccc13)C1=C(CCCC1=O)N2	20635608	DWTFXMJIOFOSQB-HXUWFJFHSA-N	427.508	3.613	30	40	IHEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1	22124259	LVIVRTLEWDVYFY-QMHKHESXSA-N	438.484	3.807	30	40	IHEB	
COc1ccc(-c2nc(SCC(=O)N[C@@H]3CCCc4ccccc43)[nH]c(=O)c2C#N)cc1	30587711	VTLDJEOTVKIHJG-HXUWFJFHSA-N	446.532	3.603	30	40	IHEB	
CCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCC)cc2)n(C)c1=O	97954173	CSDXIDNPMDKTPD-UHFFFAOYSA-N	439.560	3.808	30	40	IHEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O	100006139	FMCMZHJTXJQQCN-YZGWKJHDSA-N	429.505	3.558	30	40	IHEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	102514097	KBLQTGOWTKPALF-MOBKVPTQSA-N	446.434	3.614	30	40	IHEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O	408799227	JZMWGDJSFPXGCH-OQLLNIDSSA-N	445.258	3.680	30	40	IHEB	
CC[C@@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409404014	JPRHNLWUPUKUMQ-RUUSSUOPSA-N	447.329	3.776	30	40	IHEB	
Cc1ccc(O[C@@H](C)C(=O)N=C2C=CC(=[S@](=O)(O)Nc3nccs3)C=C2)cc1C	409415983	FKWYTBORKUGIKP-HNNXBMFYSA-N	431.539	3.578	30	40	IHEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(I)cc1	2055406	PHAPMITZBRDYEX-SFHVURJKSA-N	449.288	3.988	30	40	IHEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cc(C(F)(F)F)ccc1Cl	2458512	GZOULNITTKAGBA-UHFFFAOYSA-N	445.850	3.830	30	40	IHEB	
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(F)cc3)S2)cc1	9059191	NBYPWKPGDMHWHU-ZNXJRTHMSA-N	442.516	3.955	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2ncnc3sccc23)n(C[C@@H]2CCCO2)c1C	9257469	WQOXPLFUOILNST-AWEZNQCLSA-N	427.555	3.891	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20264781	USLSRIOWUXHWCJ-QHCPKHFHSA-N	446.503	3.652	30	40	IHEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1	24612959	UERQDRFAJMHZHR-UHFFFAOYSA-N	432.517	3.571	30	40	IHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)c1ccccc1	32635028	ADTWMWCABZDUMY-WKUDHBJBSA-N	441.361	3.909	30	40	IHEB	
N#CCSc1ccccc1NC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1	39642171	IEAKFRPLZMSPHP-UHFFFAOYSA-N	432.501	3.720	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1	102369166	SLNLUMDFTOGTJL-MOBKVPTQSA-N	429.476	3.886	30	40	IHEB	
C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OCC)c2)C1=O	409099513	NXLAFGVQICQFJL-XNTDXEJSSA-N	425.890	3.903	30	40	IHEB	
O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc([N+](=O)[O-])cc1	1838222	XJEYXLFDGWFMRD-UHFFFAOYSA-N	440.393	3.506	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1	8899971	FZHKNSUJQPREKO-FQEVSTJZSA-N	428.916	3.797	30	40	IHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1	9009433	VZFOADYTLZEGNM-QFIPXVFZSA-N	437.540	3.791	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1OC	9374443	FXBNILXOTXTSPW-HXUWFJFHSA-N	438.411	3.922	30	40	IHEB	
C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@@H](C)COC	11478546	NSFWTAXQAWLDNY-INIZCTEOSA-N	438.619	3.851	30	40	IHEB	
CCn1c(=C(C#N)C#N)s/c(=C/C=C2\Sc3ccc(-c4ccccc4)cc3N2C)c1=O	13370479	BBTKOBCALHGXOX-DWKIUPLPSA-N	442.569	3.659	30	40	IHEB	
N#Cc1ccc(CN2CCN(CC(=O)N[C@H](c3ccccc3)c3cccs3)CC2)cc1	22787907	BZONFBCGVGPYAC-RUZDIDTESA-N	430.577	3.643	30	40	IHEB	
COc1cc(O)c(/C(C)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br	26442331	RWPKDQPPNQQGKM-IUXPMGMMSA-N	425.195	3.816	30	40	IHEB	
N#Cc1cccc(NC(=O)CN2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1	28938479	LXGZARGUXZHJGJ-UHFFFAOYSA-N	437.853	3.776	30	40	IHEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21	101309945	HEGGHEMUIBXMGS-GGKZWNHUSA-N	448.997	3.801	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Cl)cc2)cc1	102798916	AZESUJOLMNYFNN-CEKHLOFYSA-N	427.884	3.949	30	40	IHEB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1	226087223	TWNXSVYSCWMYTN-SFHVURJKSA-N	449.532	3.810	30	40	IHEB	
CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O	409168261	PJWKEMBBTVZHII-LICLKQGHSA-N	426.270	3.812	30	40	IHEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	9233547	UWBZXVYDKZKMGC-ZPTLURPKSA-N	430.551	3.736	30	40	IHEB	
COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1	12780586	OBGVNVRERZDKAU-QFIPXVFZSA-N	441.553	3.645	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	16195335	WNJJUMHPEBEABO-DHDCSXOGSA-N	445.258	3.680	30	40	IHEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)c1	20234344	PFTKERJZANWJQA-QFIPXVFZSA-N	438.524	3.624	30	40	IHEB	
C=C(C)CN1CCN([C@@H](C(=O)O)c2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)CC1	36357972	OZGQVRCQTFOXGV-XMMPIXPASA-N	447.535	3.707	30	40	IHEB	
N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)COc2ccccc2F)CC1	36628601	PRCRZBQMGHGABC-ZHACJKMWSA-N	432.455	3.583	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(N3CCCCC3)o2)cc1S(=O)(=O)N(C)c1ccccc1	40288045	TUAIEFURZKRWHB-UHFFFAOYSA-N	426.498	3.930	30	40	IHEB	
COc1ccccc1/C=N\OCc1nc2c3c(C)c(C)n(-c4cccnc4)c3ncn2n1	95101269	RMYIHZOBNORXAC-RAWMCFOBSA-N	427.468	3.639	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	100229336	HRXVNXHYKQYBQN-WKUHNXMISA-N	437.839	3.895	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1	102369168	SLNLUMDFTOGTJL-HOGKFDNTSA-N	429.476	3.886	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1	102797524	PEBUXAYZBYXJFN-MRJHHRETSA-N	435.455	3.543	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1	102880007	WQGHMMXXUYJSLD-SPKPZRPVSA-N	427.884	3.732	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1Cl	102880659	GZJWXPATSGRIBU-YDJIHCHBSA-N	428.916	3.640	30	40	IHEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OCC)c1OCC	205909406	BKBAPYVRKCBYOZ-XMHGGMMESA-N	444.553	3.871	30	40	IHEB	
C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1	225550126	JXMRTVCSQVJLFD-INIZCTEOSA-N	434.945	3.944	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O	409006663	KKEDHXXEPLNNJE-ATVHPVEESA-N	438.461	3.765	30	40	IHEB	
C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC	409105114	JEZLSZUUCXNPAE-CPNJWEJPSA-N	443.521	3.814	30	40	IHEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1C	409338061	CGEPFYBITMSDRJ-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
CCN(Cc1ccccc1)c1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1	921375	PXJMUYYXVZQMAI-NRFANRHFSA-N	442.519	3.654	30	40	IHEB	
COC(=O)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1	9494363	NDSRJQYXYYZWNA-INIZCTEOSA-N	425.510	3.622	30	40	IHEB	
CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O	10272060	VPDXFCDTVAJBHY-OCTXWABXSA-N	428.437	3.659	30	40	IHEB	biogenic
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4cccnc4)o3)cc2)C1	12421284	PHVOIMOZEVADAB-MRXNPFEDSA-N	437.525	3.641	30	40	IHEB	
N#CCc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1	12605871	OMTGIOIBVLQOTC-UHFFFAOYSA-N	435.461	3.534	30	40	IHEB	
Cc1ccc2[nH]c3c(=O)n(/N=C/c4cccc(I)c4)cnc3c2c1	13764539	ZJUZNTPXCGZYQM-ZVBGSRNCSA-N	428.233	3.673	30	40	IHEB	
Cc1cc(C)nc(N/C(=N/C(=S)Nc2cccc(Cl)c2C)NCCc2c[nH]cn2)n1	14729874	LNNBCTNFHIGCKA-UHFFFAOYSA-N	442.980	3.776	30	40	IHEB	
CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N	16689229	FLTLRSVRHUSDDN-HYARGMPZSA-N	439.471	3.997	30	40	IHEB	
COc1ccccc1OCCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccccc2)c2ccccc21	68713391	IRIVGIGWXIJXFJ-QLWPUQSHSA-N	443.499	3.981	30	40	IHEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)o1	408588827	JVQOXLWNNUCFOA-QSRJGDSBSA-N	438.487	3.828	30	40	IHEB	
COc1cc(/C=N/c2ccc(F)cc2F)cc(I)c1OCC(=O)O	408904863	PRVRWVXGWWEFAT-IFRROFPPSA-N	447.175	3.792	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccccc1C	409344692	GKINFFCSBBZNDZ-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
CCOc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1	4763472	KUZRGNMDRJPKED-RFVSGWPVSA-N	441.524	3.650	30	40	IHEB	
C[C@H](OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1ccccc1C#N	9055548	CHIUYWNVSQRKGE-HNNXBMFYSA-N	439.427	3.543	30	40	IHEB	
CCOc1cc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc(OCC)c1OCC	9096911	XTGAKUDYTSAEQB-UHFFFAOYSA-N	440.496	3.986	30	40	IHEB	
CC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O	9359111	HAQONTJNJHWJSC-VDDKDFEESA-N	427.526	3.957	30	40	IHEB	
CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2CC)cc1	13843775	AMWJIZNDVJYGCZ-BLFRMDKKSA-N	443.594	3.996	30	40	IHEB	
Nc1nc2n(n1)[C@@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2	18200693	YKHHQHDZLASCGS-DIFFPNOSSA-N	431.374	3.768	30	40	IHEB	
C=CCN1CCN(C(=O)c2c[nH]nc2C)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19582420	VIBZJYHGXYRLID-OAQYLSRUSA-N	446.526	3.854	30	40	IHEB	
Cc1ccc(Br)cc1S(=O)(=O)/N=C(\O)CCc1ccc2c(c1)OCO2	58405742	WMQWANYTXCFMDL-UHFFFAOYSA-N	426.288	3.764	30	40	IHEB	
CCOc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(C#N)ccc4O)cc3C2=O)cc1	72311687	IZJNPNZYZRRBNU-UHFFFAOYSA-N	427.416	3.715	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1	102878847	PZXNYCOSTFZIGW-MRJHHRETSA-N	426.488	3.516	30	40	IHEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CCCC3)c3c(CC)cccc23)C1=O	409146112	JLOLZQWWQQBUIB-MOSHPQCFSA-N	435.549	3.932	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C	409349421	PSSJRIBBRQSLQG-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1c(F)cccc1Cl	3631427	LCDCXQRBGZMGFG-HYSXXQEESA-N	435.879	3.655	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccco1	8901656	MFGCBIMHYWINNX-NHFXJNLRSA-N	438.480	3.798	30	40	IHEB	
COc1ccc([N+](=O)[O-])cc1N/N=C1\C(=O)N(c2nc(-c3ccccc3)cs2)N=C1C	12403901	YJXQUORZADPXLZ-NKFKGCMQSA-N	436.453	3.918	30	40	IHEB	
Cc1cc(C)nc(/N=C(\N)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1	19920843	YXDAEUNAMSEJGH-UHFFFAOYSA-N	436.510	3.725	30	40	IHEB	
CO/N=C\c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c([N+](=O)[O-])c1	20219039	KKZTWKJXSYMYEG-VROXFSQNSA-N	443.813	3.969	30	40	IHEB	
O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OC/C(O)=N/c1ccccc1	56949798	OPBAXCZTTMINBP-UHFFFAOYSA-N	437.471	3.768	30	40	IHEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21	102664424	HIMZMMQCWTUDBM-JUQVVLDHSA-N	442.990	3.530	30	40	IHEB	
COCC/N=c1/scc(-c2cccs2)n1/N=C/c1ccc(N2CCOCC2)cc1	103459471	JSTIXEOETPEFHZ-QIJUSMMZSA-N	428.583	3.544	30	40	IHEB	
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1	113655524	BQFHTVUWPJXLOW-VQTJNVASSA-N	449.408	3.577	30	40	IHEB	
C=CCOc1c(Br)cc(C=C(C(=O)OC)C(=O)OC)cc1Br	409050116	YZEGNMXNGFRAAM-UHFFFAOYSA-N	434.080	3.506	30	40	IHEB	
C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C1=O	409093788	BNEOLZDINMLBQC-IZZDOVSWSA-N	432.679	3.788	30	40	IHEB	
COc1ccc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc1OC	1355235	QCPKDAXUOHFCOI-UHFFFAOYSA-N	439.493	3.872	30	40	IHEB	
CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)cc1	8974838	ROZJADYRGGITSD-FQEVSTJZSA-N	427.464	3.982	30	40	IHEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(C)o2)nc1C	9008721	YJOSUQLKNFAYFW-HNNXBMFYSA-N	442.449	3.906	30	40	IHEB	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	9019900	MDJPLYHLSCUFHZ-UZLBHIALSA-N	443.883	3.812	30	40	IHEB	
C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1cccc(C(=O)OCC)c1	9288087	VUKJIDNZHMTXHN-HXUWFJFHSA-N	435.480	3.524	30	40	IHEB	
COc1cc(-c2nc3n(n2)[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)N3)cc(OC)c1OC	12377948	PIFCYPPLXKNDQD-OAQYLSRUSA-N	448.479	3.699	30	40	IHEB	
Cc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2C)cc1Cl	13423896	VZRIYTMHFKLLOF-LTRAUPRXSA-N	431.901	3.937	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1OC	13569201	XZRRCKOGDWAGFH-OAQYLSRUSA-N	425.481	3.627	30	40	IHEB	
COc1ccccc1[C@H]1C(C(=O)c2c[nH]c3ccccc23)=C(O)C(=O)N1CCCN(C)C	13683742	NJNWMBTYQKDWDU-QFIPXVFZSA-N	433.508	3.707	30	40	IHEB	
N=C1C=C(NC(=O)c2ccccc2)/C(=N/C(=O)c2ccccc2)C=C1NC(=O)c1ccccc1	100368802	KQYBDTAFARUNIV-GMXBGVJTSA-N	448.482	3.929	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2ccccc21	100874253	RZNZKLNLHSCXQR-DQRAZIAOSA-N	429.567	3.660	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1Cl	102532266	AFIBTBRLNVRXFK-GHNGSUTGSA-N	434.945	3.784	30	40	IHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1	102588925	UCOOIRUBDYPYSI-SELCWUDQSA-N	425.397	3.725	30	40	IHEB	
C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC4CSC4)cc3)OC2)cn1	225922205	KHKYXWQWJHTMKW-UHFFFAOYSA-N	442.537	3.831	30	40	IHEB	
Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(CC#N)cc1	226055635	JXKBPEFHSMXAOB-UHFFFAOYSA-N	435.505	3.879	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	409151558	HDZXTDSPWLIHEN-MOSHPQCFSA-N	436.489	3.691	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)cc1	1531310266	OIHGAPBBDUJGKE-WSDLNYQXSA-N	428.286	3.919	30	40	IHEB	
C[C@@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccccc1C#N	3420124	RQTRKUOGIYIMOE-GFCCVEGCSA-N	441.896	3.727	30	40	IHEB	
CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O	10272059	VPDXFCDTVAJBHY-ODGFMFMFSA-N	428.437	3.659	30	40	IHEB	biogenic
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccc(F)cc1)c1ccc(F)cc1	12874110	JYMTYVULBABVII-LJQANCHMSA-N	428.464	3.502	30	40	IHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(C(=O)O)cc1	16712708	IUKJEIOURDVKAQ-IPVOUAOMSA-N	439.493	3.540	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1	19634083	YDPREGGQZUTJRB-VTGFDGEISA-N	441.524	3.650	30	40	IHEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(F)cc3)oc12	20219189	ABHQJHWKWJKOMZ-HXUWFJFHSA-N	438.455	3.720	30	40	IHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20264104	NBZMRDOMWDUKIO-OAQYLSRUSA-N	442.512	3.607	30	40	IHEB	
O=C1ON=C(c2ccccc2)/C1=C1/C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccccc21	100288086	NVCINMXFQWKULE-MRCUWXFGSA-N	425.400	3.856	30	40	IHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)o1	102641627	XXZLBFOEAZYFRH-IUOUCKIRSA-N	430.460	3.928	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccccc2OCC#N)C1=O	409007655	QNKLDYWFDMNNPS-RGEXLXHISA-N	448.500	3.759	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1C	409328430	VCVWOHXVOWRSRN-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21	101309942	HEGGHEMUIBXMGS-VDIKGSQVSA-N	448.997	3.801	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1OC	102888972	BKEJHNPKULJVKJ-MRJHHRETSA-N	425.481	3.551	30	40	IHEB	
C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1ccc(-c2ccccc2)cc1	23078599	HKQRJFDKSDNXFL-SFHVURJKSA-N	433.533	3.723	30	40	IHEB	
C=CCOc1c(Cl)cc(CNCCSc2nnnn2-c2ccccc2)cc1OC	22108126	MLTAYDIWVWHCKL-UHFFFAOYSA-N	431.949	3.771	30	40	IHEB	
C=CCN(C(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)c1nc(-c2ccccc2)cs1	14723620	CKJDTMBYLPKYBQ-QMHKHESXSA-N	438.553	3.830	30	40	IHEB	
COc1ccc2c(c1)c(C/C(O)=N/S(C)(=O)=O)c(C)n2C(=O)c1ccc(Cl)cc1	95556495	RLVJORVSARULMZ-UHFFFAOYSA-N	434.901	3.759	30	40	IHEB	
C=CCc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(OC)c1O	409202249	QTFVDAWNXGHNBF-ATVHPVEESA-N	426.519	3.676	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)[C@@H]1C[C@H]31	222322778	SNWXRRXECORCIY-VTFLHKJESA-N	437.839	3.895	30	40	IHEB	
Cc1c2c(cc3c1O/C(=C\c1cccc(F)c1)C3=O)CN(CCCN1CCOCC1)CO2	95916632	IDHCIVATORIOLR-XKZIYDEJSA-N	438.499	3.625	30	40	IHEB	
Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1	2253797	CZGFYCZMDNSOLG-WSFCMVBOSA-N	448.914	3.611	30	40	IHEB	
COC(=O)c1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1	4092433	SIYZBWZKFKNDIK-BRNMAAFJSA-N	437.521	3.544	30	40	IHEB	
COc1ccc(/C(C)=N/NC(=S)SCN2C(=O)[C@@H]3CC[C@](C)(C2=O)C3(C)C)cc1	8383346	NRWGKQKXGQEXAQ-DIGHWXNLSA-N	433.599	3.796	30	40	IHEB	
CO/N=C/c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1	8617951	YQFLJMQTMJQNLA-ZMOGYAJESA-N	436.390	3.556	30	40	IHEB	
COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1[N+](=O)[O-]	9296475	LHZYCIWASXAPRQ-HYARGMPZSA-N	434.460	3.578	30	40	IHEB	
Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1Cl	9426807	LFLDQSHKYVSMHD-UHFFFAOYSA-N	439.928	3.805	30	40	IHEB	
COc1ccc(S(=O)(=O)O/N=C2\CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	12952302	URMANQHESLCSOL-IGGDJGDASA-N	449.441	3.931	30	40	IHEB	
COc1ccc(N2CCN(C(=O)CSc3nc4cc(C)ccc4cc3C#N)CC2)cc1	13503483	YLQLJLXVYHHYJK-UHFFFAOYSA-N	432.549	3.864	30	40	IHEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCc1cc(=O)n2cc(C)ccc2n1	23819605	FPVHVOIVPOMOHY-UHFFFAOYSA-N	437.500	3.791	30	40	IHEB	
COCCOc1ccc(C(F)(F)F)cc1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1	24715307	FXFPYFFQABFBKF-UHFFFAOYSA-N	448.445	3.852	30	40	IHEB	
COc1ccc2c(-c3ccccc3)cc(=O)n(C[C@H](O)COc3ccc(C#N)cc3)c2c1	32809823	HLQOHMOGNYYMKN-FQEVSTJZSA-N	426.472	3.989	30	40	IHEB	
COc1ccc(C(=O)N2CCCC2)cc1NC(=O)[C@@H](C#N)c1nc2cc(F)ccc2s1	95453863	DDTWAVYQRIEVJX-OAHLLOKOSA-N	438.484	3.926	30	40	IHEB	
C[C@H]1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1	95546205	SEURDONILXFGPZ-AWEZNQCLSA-N	444.940	3.641	30	40	IHEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1C[C@H]1CCCO1	102864703	STKCCUIIKBQJLB-UKTJGKINSA-N	427.884	3.949	30	40	IHEB	
O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102885747	WTTZJBJXFJPTMR-AYWGPLOBSA-N	442.471	3.517	30	40	IHEB	
CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	220748489	DQLKYOLJTIVOCD-SFHVURJKSA-N	435.933	3.598	30	40	IHEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O	1531384003	CWEUQQXSOAXHMI-ZVHZXABRSA-N	430.420	3.958	30	40	IHEB	
COc1cc2c(cc1OC)[C@H]1c3ccccc3[C@@](C#N)(C2)N(C(=O)c2ccccc2)[C@@H]1O	1619784	CINWENVJZDGYQE-ARMFNRFLSA-N	426.472	3.585	30	40	IHEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8816962	QJLFMNVTSBSGRH-HOGKFDNTSA-N	438.524	3.547	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2C)cc1	9846329	CAWFPQHCQDGRFT-JHGXHUTESA-N	429.473	3.593	30	40	IHEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccs1	12323682	PGEZEJNCDIWSBW-OAHLLOKOSA-N	431.470	3.839	30	40	IHEB	
C=CCn1c(Cc2csc(NC(=O)Cc3c(C)nn(CC(C)C)c3C)n2)n[nH]c1=S	12779651	BZJMZSVUQZFURG-UHFFFAOYSA-N	445.618	3.825	30	40	IHEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1	12912257	QEIZNXQEGIYGIT-UHFFFAOYSA-N	436.343	3.750	30	40	IHEB	
C=CCN1CCN(C(=O)c2nccn2C)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O	19291160	UVZJVWLBWBAXBD-NRFANRHFSA-N	446.526	3.556	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccnc3)ccc2O1	28628009	GGCCALMOMZYBBA-QRQCRPRQSA-N	427.460	3.579	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(O)cc1	102726287	MWCRCNWBUYINLY-MOBKVPTQSA-N	439.508	3.804	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)c1OC	102738732	JBSMWQMBAUELQT-IDTYTIONSA-N	443.506	3.552	30	40	IHEB	
CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	408909913	IWPNPBDVRQKRFM-PUGVQKEDSA-N	440.477	3.561	30	40	IHEB	
COc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O	8396013	SAFOJKMWXHIUDH-ANCPYFBDSA-N	430.457	3.920	30	40	IHEB	
C=CCn1c(COc2ccccc2C)nnc1S[C@@H](C)C(=O)Nc1nnc(C)s1	9304056	JFGJKMQYZHXMNH-ZDUSSCGKSA-N	430.559	3.631	30	40	IHEB	
CCCCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	44843312	AKMJCUXGDRGJTH-OUKQBFOZSA-N	444.553	3.695	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccccn2)[C@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O	72351469	ZUVMBXXAABERPO-RUZDIDTESA-N	441.531	3.839	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1	102483219	AQXQAQJJBKCNJW-MRJHHRETSA-N	435.480	3.777	30	40	IHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccn1	102736135	XZQLBTUCBPJWBF-UYTDBDHRSA-N	442.884	3.530	30	40	IHEB	
C=CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(OC)c(Br)c1	224884375	OILBAAHUEGMBHT-UHFFFAOYSA-N	440.315	3.610	30	40	IHEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccc(Br)c(Cl)c1	408537778	XEOZTASWZBWVHD-PCVQNBPASA-N	438.709	3.688	30	40	IHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(N3CCCC3)c(C)c2)S1	409086019	XYZLPPTZFIBUGK-JXAWBTAJSA-N	428.554	3.943	30	40	IHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(C)cc1	409341787	FPTBAAONROQTMQ-UHFFFAOYSA-N	445.475	3.889	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccccc2F)c([N+](=O)[O-])c1	409351744	YSYMOTVPRUZBAW-UHFFFAOYSA-N	434.383	3.611	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)c1	9353151	MKRXHTVFDKBDIC-QFIPXVFZSA-N	447.491	3.569	30	40	IHEB	
O[C@]1(c2ccc(OC(F)F)cc2)CS/C(=N/c2cccnc2)N1CCCn1ccnc1	9540557	ZKDUYPYFYBIDLB-QRUUQNQBSA-N	445.495	3.851	30	40	IHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	33858353	CYVKASWSQYDOFL-OAQYLSRUSA-N	425.441	3.789	30	40	IHEB	
COc1cc(/C(N)=N/O[C@@H](C)c2nc(Cc3ccc(F)cc3)no2)ccc1OC(F)F	79073199	PVBJODPKGGHCRF-NSHDSACASA-N	436.390	3.808	30	40	IHEB	
COCCCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccccc1	100913113	VTAOAFNLKHMMSN-VWTGEQJNSA-N	434.514	3.523	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1cccs1	100974383	ICMAAGMTYVKNAB-OSWCTPNJSA-N	435.508	3.504	30	40	IHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)c(OC)c1	102521378	LKOOBPHZPHRNII-YDJIHCHBSA-N	440.452	3.834	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1	102806378	GQGMUXBGOPMTMB-MOBKVPTQSA-N	431.492	3.712	30	40	IHEB	
CCOC(=O)[C@H]1/C(=C/O)C(=O)c2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1	104352668	OSEHBKAFOZEZCG-UUOUJJQOSA-N	442.464	3.670	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC	408809010	GRCMRNYNGDLLEK-LICLKQGHSA-N	438.867	3.644	30	40	IHEB	
C=CCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1	1441714	ZWGUEVQMSDOXNF-GOSISDBHSA-N	429.929	3.866	30	40	IHEB	
COc1cc(/C=C2\Oc3cc(OCC(=O)OC(C)C)cc(C)c3C2=O)cc(OC)c1OC	11866400	AFFSAQABMXRUJE-LSCVHKIXSA-N	442.464	3.967	30	40	IHEB	
Cn1cc(S(=O)(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)cc1C(=O)O	12885565	AEEKTVYGZHNVQU-KRWDZBQOSA-N	429.885	3.833	30	40	IHEB	
C[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1	17094890	IJHUBYANYIZIDY-CYBMUJFWSA-N	426.498	3.742	30	40	IHEB	
CCOc1cc(/C=N/NCc2ccccc2OC)cc(I)c1OC	20761608	TUIORLXLSLJJBQ-RGVLZGJSSA-N	440.281	3.831	30	40	IHEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)NCc1ccc(Cl)cc1Cl	32878743	KEIAGICPCAMGNI-JOCHJYFZSA-N	444.318	3.775	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccccc2OC)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	72351759	QIPZCKXNFAGOSI-DEOSSOPVSA-N	441.531	3.839	30	40	IHEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302365	MUEVMJYSRMGBDE-HDLZPDMHSA-N	446.569	3.793	30	40	IHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101316958	NIGPHYRLZOXEBW-WEIAAZMQSA-N	428.579	3.727	30	40	IHEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C(C)C)cc1	102737338	ZCCOKSUVKJWFQI-MOBKVPTQSA-N	438.572	3.534	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c1	102925967	VAUSENIJFDAUTF-JXQDGVRSSA-N	427.884	3.949	30	40	IHEB	
COP(=O)(OC)[C@]1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21	3095794	JZKXEBRUUSJKMP-GOSISDBHSA-N	441.829	3.623	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2sc(CC)cc2c1=O	3396159	WJFOABBSABDAGU-UHFFFAOYSA-N	429.523	3.666	30	40	IHEB	
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cccc(C#N)c4)ccc(=O)n2C3)cc1	4237498	FAZRPFIAVIALNG-GHTZIAJQSA-N	425.488	3.655	30	40	IHEB	biogenic,in-vitro
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)cc1	9178284	UONCUVPUNTYCAH-MOBKVPTQSA-N	440.515	3.988	30	40	IHEB	
CC(C)[C@H](NC(=O)CN(C)S(=O)(=O)c1ccccc1C#N)c1ccc(C(C)(C)C)cc1	12779584	RLNRCBJMWXQAJT-QHCPKHFHSA-N	441.597	3.990	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)c(C)c1	17146399	PQPQWUGHMPSJPN-JOCHJYFZSA-N	430.460	3.883	30	40	IHEB	biogenic
N#Cc1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2	23153902	MPBMXSPMZOBKRI-OAQYLSRUSA-N	431.517	3.957	30	40	IHEB	
C=CCN(C(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1nc2c(s1)CCCC2	23995972	SRXIMLNLBOXLIS-NPMXOYFQSA-N	444.601	3.678	30	40	IHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)c1ccccc1	32635337	FHJPXKFRYHSWLX-WQYFOXNASA-N	441.361	3.909	30	40	IHEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639411	QZODXSALRSCZEM-ZLLPPBQPSA-N	440.896	3.760	30	40	IHEB	
N#Cc1ccc(CN2CCN(Cc3cc(=O)n4c(-c5ccccc5)csc4n3)CC2)cc1	32665107	QNEQZJDBSWEWMK-UHFFFAOYSA-N	441.560	3.612	30	40	IHEB	
C=CCc1cc(/C=N/NC(=S)NCC)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	34695490	RUTUQRJFAMKBFO-YDZHTSKRSA-N	428.514	3.729	30	40	IHEB	
O=C1CN(Cc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)N1/N=C/c1cccc([N+](=O)[O-])c1	36076708	IXBCGGJPMFSLCA-RZZUAFPKSA-N	445.435	3.880	30	40	IHEB	
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@H]4C)[nH]c(=O)c32)cc1	59816816	AVEDABZWSJCOGQ-RVKKMQEKSA-N	435.528	3.635	30	40	IHEB	
CC1=NN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1	100149758	YSXHZYGHFACIEJ-PXLXIMEGSA-N	436.306	3.712	30	40	IHEB	
Cc1cc(C)cc(C(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1	101544510	ABLSVZVBGKUDOL-YIYXVTKBSA-N	431.583	3.819	30	40	IHEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccccc1	222350005	HIBAYBYCNIOLTE-ZFOSJQLPSA-N	428.488	3.661	30	40	IHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC	408799734	IDJMMFNQDHXGPZ-MHWRWJLKSA-N	426.856	3.888	30	40	IHEB	
C=CCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C	1888994477	JNBRGRJWPCEDAU-AXNFQITCSA-N	447.660	3.666	30	40	IHEB	
CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccc(F)cc1F	9127124	NRONNNPUJCCHGV-UHFFFAOYSA-N	435.452	3.817	30	40	IHEB	
CCCC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O	13306194	UFXSHRWWXSYDKO-KWJZBXMYSA-N	445.566	3.874	30	40	IHEB	
CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCC(=O)NC)C2=C1CCCC2=O	16681478	GCCMQMBBLQUKOF-UHFFFAOYSA-N	442.943	3.898	30	40	IHEB	
C=CCNC(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1	17003776	HPDOIQSJMIRPLV-CYBMUJFWSA-N	444.358	3.875	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C)c3)CC(=O)N2C)cc1	18106427	URQUGTZPXFXYAK-LWVPEANGSA-N	425.510	3.762	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2cccnc2)C1	19015820	LQZUDJDQRRLAFQ-HHHXNRCGSA-N	440.547	3.911	30	40	IHEB	
C=CCN(C(=O)CCCN(C)S(=O)(=O)c1cccs1)c1nc2c(s1)CCCC2	21382555	RQIZCXAZGCHUKO-UHFFFAOYSA-N	439.628	3.703	30	40	IHEB	
N=C(N)N/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1	33362284	QUKJXNIORWLQAD-DNTJNYDQSA-N	426.112	3.608	30	40	IHEB	
CC1([C@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC6(C/C(=N\O)[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)OCCO6)OCCO1	35361501	NAEYIXYMDLDGKL-QHPKZJQMSA-N	449.588	3.562	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408529841	DGQXDQQAIZGYLG-CQSZACIVSA-N	434.330	3.524	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccccc1OC	3367872	PLORHTVVXNWDJN-UHFFFAOYSA-N	440.525	3.888	30	40	IHEB	
C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc(OCC)c1O	9933309	WUUKUYICDHVGHA-PDGQHHTCSA-N	436.533	3.968	30	40	IHEB	
CC(C)c1nnc(NC(=O)[C@@H](C)Sc2nc(O)c(C#N)c(-c3ccccc3)n2)s1	10060490	QAWAABMNYWCKRT-LLVKDONJSA-N	426.527	3.815	30	40	IHEB	
C=CCn1c(N2CCC(C(=O)NCc3cc(OC)cc(OC)c3)CC2)nc2ccccc21	12116490	FORAKGCQYWHSOU-UHFFFAOYSA-N	434.540	3.772	30	40	IHEB	
CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(O)c(OCC)c1	14001420	CGTVJOKKYIVLBO-NRFANRHFSA-N	441.480	3.796	30	40	IHEB	
C=CCn1c(SC[C@H](O)COc2cccc(Br)c2)nnc1-c1ccncc1	14200896	QCECTRCKEYDBFD-MRXNPFEDSA-N	447.358	3.821	30	40	IHEB	
O=C(CCSc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	15886934	GROVFJINAVONEY-UHFFFAOYSA-N	437.974	3.932	30	40	IHEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	19727548	XQXIIYDDWCIRTG-OCCRYCDCSA-N	429.488	3.780	30	40	IHEB	
Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1	19929599	ROEJOQQGDOEYMB-JOCHJYFZSA-N	437.540	3.707	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1	20150055	LALHJRMKPVFVFG-JOCHJYFZSA-N	434.492	3.971	30	40	IHEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2cc(Br)c[nH]2)n(-c2ccccc2)c1C	21521753	LQJZWYLVWLXBBT-UHFFFAOYSA-N	441.285	3.852	30	40	IHEB	
CC(C)c1ccc(CN2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)cc1	24193266	KPYJQRXGXJQVMO-UHFFFAOYSA-N	431.584	3.637	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccncc1	102486636	JSAGJRRYEXBUMK-MOBKVPTQSA-N	438.524	3.883	30	40	IHEB	
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H]4O[C@@]42C1)[C@@H]1CC[C@H](C(C)=O)[C@@]1(C)C[C@H]3OC(C)=O	119085567	NYTQPMDIIMFGFG-FIHQDSHWSA-N	432.557	3.839	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1)S(C)(=O)=O	224821921	LBUCCZWEASVXHQ-UHFFFAOYSA-N	441.597	3.555	30	40	IHEB	
COCCN1C(=O)/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1	408942195	WQHIFLWDBCJEQU-DPBNUBQISA-N	443.481	3.862	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2sc(C)cc2c1=O	641583	XJDOFYVROVNINC-UHFFFAOYSA-N	431.539	3.700	30	40	IHEB	
COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1	2303382	FQBRQMLOGUDGRF-FQEVSTJZSA-N	429.524	3.942	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1OC	9046903	TWINHJAGKNECBO-QFIPXVFZSA-N	430.460	3.877	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(F)cc1	9066619	IVJKWALRQLQUNR-HOGKFDNTSA-N	440.515	3.906	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	9243420	DHBBNIDFLADKAI-FQEVSTJZSA-N	431.404	3.781	30	40	IHEB	
CC(C)c1ccc(NC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1	9530019	FQLIVGIHBULWBR-RBUKOAKNSA-N	429.567	3.552	30	40	IHEB	
C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cc(C)cc(C)c1)CCCC3	12909957	AMQNLKDIQODVDL-UHFFFAOYSA-N	437.590	3.784	30	40	IHEB	
Cc1cc(C)nc(N/C(=N/S(=O)(=O)c2ccccc2)NCCc2c[nH]c3ccccc23)n1	18063631	IYPRYESEHWZGCK-UHFFFAOYSA-N	448.552	3.564	30	40	IHEB	
O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)n1nc(SCc3ccccn3)nc1N2	18198670	BQEBCONQDVWWRG-LJQANCHMSA-N	434.481	3.896	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1	32768330	IIJTUKCEHLBALA-KRWDZBQOSA-N	425.916	3.747	30	40	IHEB	
CCc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)coc2c1	35326066	RSJQNNUHSDEXAR-UHFFFAOYSA-N	425.510	3.647	30	40	IHEB	
O=C1/C(=N\Nc2cccc([N+](=O)[O-])c2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	100383486	UNJBALKUUCZFJI-ATJXCDBQSA-N	430.380	3.722	30	40	IHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	101294442	IDDTWOBLCWHIRP-ZHHPLPSFSA-N	443.503	3.960	30	40	IHEB	
CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCC(=O)O	409077571	FYMFSYZETCPVGQ-ZSOIEALJSA-N	446.253	3.656	30	40	IHEB	
COC(=O)[C@H](C)Oc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1	409402262	GWWKVYZVZUODQG-KRWDZBQOSA-N	427.460	3.886	30	40	IHEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc(OC)c1O	6906012	PGVXOKJLTDQWIT-QGOAFFKASA-N	430.526	3.568	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)cc1Cl	8817324	MLZBFGCGYPBIKP-LJQANCHMSA-N	432.904	3.780	30	40	IHEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1	8896285	BJYVWVXOWCPMDG-OAQYLSRUSA-N	435.480	3.934	30	40	IHEB	
COCCCN1C(=O)/C(=C\c2nc(C#N)c(Nc3ccc(OC)cc3)o2)SC1=S	9193173	ZGFBPYGKRXLSLY-XNTDXEJSSA-N	430.511	3.536	30	40	IHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(C)o3)oc12	9240872	RYVVLOGTCUPDNN-YDJIHCHBSA-N	438.480	3.716	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	9374235	AEFXRKJGJAXZQP-HXUWFJFHSA-N	440.452	3.527	30	40	IHEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OCC)cc2)c2cc(Br)ccc21	9594435	PXYUSGVDHQUAQM-OAQYLSRUSA-N	430.298	3.841	30	40	IHEB	
C[C@@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	12918183	SZQNCNDDJTXFGU-ZDUSSCGKSA-N	444.885	3.960	30	40	IHEB	
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1	13568669	ITYMFLYXARBMID-CRAIPNDOSA-N	437.492	3.725	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(OC)c2OC)cc1	17014458	UXBKAOGNPHEWLN-QRQCRPRQSA-N	432.480	3.720	30	40	IHEB	
C=CCOc1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1Br	21540889	JUGVLUFCEIQSFG-UHFFFAOYSA-N	436.302	3.595	30	40	IHEB	
O=C(c1cccc(Cl)c1)N1CCN(C/C(O)=N/c2nnc(-c3ccccc3)s2)CC1	21704407	PMTYPTCJVSXPGI-UHFFFAOYSA-N	441.944	3.905	30	40	IHEB	
Cc1cc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)CC2)no1	22930187	GGXGADACYVKPRV-UHFFFAOYSA-N	438.576	3.535	30	40	IHEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	101310699	OSNGFJLVUJHUON-FZVFMAQTSA-N	448.997	3.801	30	40	IHEB	
Cc1[nH]c2ccccc2c1/C=N/n1c(-c2ccc(O)c(C(N)=O)c2)cs/c1=N/C1CC1	102960991	JQWGKFJFSAVMCK-HZHYECHXSA-N	431.521	3.756	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OC(C)=O	1531312253	OVOMAILOIIBKDP-WSDLNYQXSA-N	428.286	3.919	30	40	IHEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1NC(=O)Nc1cccc(C(F)(F)F)c1	3280931	LQVYJLQWLWGODA-UHFFFAOYSA-N	433.415	3.564	30	40	IHEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2Br)cc1	3315391	GIEYTJYHPMWCKL-UHFFFAOYSA-N	438.075	3.879	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c1	8742402	KMJZLEQSAAIUOI-WOOAAIBNSA-N	449.334	3.985	30	40	IHEB	
CCOCCC/N=C(\S)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1	13598887	XTAZKLRWQPNOIH-UHFFFAOYSA-N	425.602	3.948	30	40	IHEB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc2ccccc2c1	16487646	LREQHVHULPPGNZ-SFHVURJKSA-N	447.560	3.990	30	40	IHEB	
COc1ccc2c(-c3ccccc3)cc(=O)n(C[C@@H](O)COc3ccc(C#N)cc3)c2c1	32809822	HLQOHMOGNYYMKN-HXUWFJFHSA-N	426.472	3.989	30	40	IHEB	
CCOC(=O)Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2nncn2C)cc1	100218483	WTJLQPBPGQDCIP-CIAFOILYSA-N	425.470	3.731	30	40	IHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	102595846	NUYDBNSIIXYZLT-SFEJASTKSA-N	449.642	3.715	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c(OC)c1	102739470	UABUOFUTRZPXBY-MOBKVPTQSA-N	448.450	3.860	30	40	IHEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1	102927100	ZHIYJWZUJFXXRQ-YDJIHCHBSA-N	438.436	3.662	30	40	IHEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccc(Br)cc1Cl	408534091	LGLHMBRNQIYCST-JOXOIDLHSA-N	438.709	3.688	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC	408870352	UOXUFRWHRXNYBF-LCYFTJDESA-N	430.819	3.719	30	40	IHEB	
CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(Cl)c2)S1	884463	PTOXUFGOKMWPSO-YQMDHOPXSA-N	445.928	3.727	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccc(Cl)cc2c1=O	3370067	RJFFWLFVFQFHMS-UHFFFAOYSA-N	429.885	3.695	30	40	IHEB	
CCOC(=O)c1sc(N/N=C(/C(C)=O)C(=O)Nc2cc(Cl)ccc2Cl)nc1C	8861118	ZBLYZHXGUFMNST-XKZIYDEJSA-N	443.312	3.931	30	40	IHEB	
CN(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)C1(C#N)CCCCC1	9883009	VUNZAPSZLCMSMI-UHFFFAOYSA-N	434.569	3.513	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1	27390771	WBFRINHVIUQAEQ-UHFFFAOYSA-N	449.532	3.964	30	40	IHEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)s1	222590320	LLZWAHLPBPWOFW-UHFFFAOYSA-N	444.629	3.933	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1	9433826	RWWWYDYDJFSHKW-LJQANCHMSA-N	449.375	3.875	30	40	IHEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	11913814	XWRRDZVZRWMSDY-QFBILLFUSA-N	445.562	3.637	30	40	IHEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCc2n[nH]c(N)c2C#N)c(C)c1	12529468	BWHBIVKSASFOFT-UHFFFAOYSA-N	439.523	3.696	30	40	IHEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	12698687	XVSMKRPQIICSQZ-QGZVFWFLSA-N	427.526	3.529	30	40	IHEB	
N#Cc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(F)cc(F)cc3s2)cc1	22997759	PQRQPGOYUGEGFY-UHFFFAOYSA-N	442.491	3.815	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F	33834246	KDXHMEZVUDMKTE-HNDQOOCDSA-N	429.488	3.780	30	40	IHEB	
COc1ccc(/C=N/OCC(=O)Nc2ccc3c(c2)OCO3)cc1OCc1ccccc1	40159321	HJYDUAOFJGPJRG-DHRITJCHSA-N	434.448	3.992	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccnc1	100526486	FNQJCYSDKLGTAI-MOBKVPTQSA-N	438.524	3.883	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	102863818	FZDXBVXOWDZYBB-JBCNATCCSA-N	445.431	3.620	30	40	IHEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O	408806976	NUQSYOWJUOQCFV-MHWRWJLKSA-N	429.259	3.980	30	40	IHEB	
CNC(=O)c1nc[nH]c1/N=C1\SC[C@](O)(c2ccccc2Cl)N1c1ccccc1	1414251	QFISOSHOXMKXHS-BZSPEZQHSA-N	427.917	3.509	30	40	IHEB	
COc1ccc([N+](=O)[O-])cc1NC(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	3216854	QETMPWPKSASHMX-GFCCVEGCSA-N	442.190	3.737	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1OC	8837051	YOUUUBGPDBHMBH-HXUWFJFHSA-N	429.469	3.610	30	40	IHEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c1C	9375293	OPATVISHSATJJA-NRFANRHFSA-N	445.475	3.592	30	40	IHEB	
NC(=O)/C(=N\OC(=O)c1ccccc1)c1nc(-c2ccc(Br)cc2)cs1	12558842	RQDAHFVVHLTQAI-PXLXIMEGSA-N	430.283	3.619	30	40	IHEB	
N#CCOc1ccccc1/C=C1/C(=O)N(c2ccc(Br)cc2)C(=O)N=C1O	59198283	DOFLOLUXHZUCOK-RVDMUPIBSA-N	426.226	3.858	30	40	IHEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21	101309940	HEGGHEMUIBXMGS-SKKDUOPHSA-N	448.997	3.801	30	40	IHEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccco2)nc1C	102702033	FVQGAQNUMSHBFL-MRPLLJTBSA-N	444.490	3.909	30	40	IHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)c1	102750077	STNUTQNASPGGRB-UYTDBDHRSA-N	443.506	3.552	30	40	IHEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)s1	223588766	YKVSYGSXACAYRV-UHFFFAOYSA-N	440.616	3.618	30	40	IHEB	
CCc1nnc(S)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1	3262361	CZURKOQEXUMBAE-YDZHTSKRSA-N	434.525	3.881	30	40	IHEB	
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1ncc(C#N)c(N)n1	6089504	PLXHJYBXVJZEJI-UHFFFAOYSA-N	439.522	3.566	30	40	IHEB	
CCCCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	8434865	ISYUPUVXDIHCHV-UHFFFAOYSA-N	428.558	3.759	30	40	IHEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccccn5)c4ncn3n2)cc1	9419743	NVKLVZVEOBHRLF-KKMKTNMSSA-N	441.495	3.698	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1Cl	17123487	HNHACOBFDYIYEL-LJQANCHMSA-N	432.904	3.780	30	40	IHEB	
COC(=O)c1ccc([C@H]2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)cc1	96300090	WHGFGEBERDQGOV-AWEZNQCLSA-N	435.482	3.794	30	40	IHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2cccc(Br)c2)no1	101100257	DGKVMYRAFJTVKA-UYTDBDHRSA-N	429.226	3.965	30	40	IHEB	
Cc1c(CCC(=O)NCCc2c[nH]c3ccccc23)c(=O)n2c([nH]c3ccccc32)c1C#N	101415714	NTVADKFXLMIECK-UHFFFAOYSA-N	437.503	3.734	30	40	IHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)oc12	102737442	WKEGYVXLAADTTR-NHFXJNLRSA-N	447.447	3.743	30	40	IHEB	
C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)OCC)C1=O	205690381	LNMGPIODVMIGSJ-NTEUORMPSA-N	426.288	3.613	30	40	IHEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	408728879	VVUGTOCDOOGDCD-UXJBYQTMSA-N	438.439	3.519	30	40	IHEB	
CCN1C(=O)[C@@H](Cc2cc(OC)c(OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1	409140562	JAKNOMFBVSEVTB-VCGVYRDQSA-N	430.526	3.915	30	40	IHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cccc(OC)c1	1432348	VXVPOJLVAWXQCN-GCKMJXCFSA-N	425.506	3.550	30	40	IHEB	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	9036198	IBSHIRMRZBWCHY-VUUXHMSQSA-N	438.439	3.653	30	40	IHEB	
Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NCCCc3[nH]nc(N)c3C#N)cc12	9219931	PULQKFMJPLCUBZ-UHFFFAOYSA-N	439.932	3.588	30	40	IHEB	
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)COc1ccccc1C#N	9703322	SBJAYSFWXRSLOW-UHFFFAOYSA-N	425.794	3.706	30	40	IHEB	
CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCN(C)C	13427469	JHGVTSHDOHGHOF-QFIPXVFZSA-N	438.524	3.542	30	40	IHEB	
COC(=O)c1ccc(C(=O)OC)c(/N=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c1	16249465	GOQSXTDBAZANAO-RPPGKUMJSA-N	442.431	3.697	30	40	IHEB	
CCN(CC)C(=O)COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2OC)cc1	21191425	VYIPFBMRXGYYGP-JLHYYAGUSA-N	427.497	3.856	30	40	IHEB	
C#CCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc1OC	33770093	HYNGRRWUFNQCRR-UUYOSTAYSA-N	431.286	3.767	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OCC)c1	33936443	XQJVZSCLIRUUCJ-RFVSGWPVSA-N	441.524	3.652	30	40	IHEB	
O=C(c1ccncc1)N1N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]1(O)c1ccccc1	59381772	VOIFLELUCZIQPV-OAHLLOKOSA-N	435.299	3.962	30	40	IHEB	
Cc1c(Br)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409031120	IVQLUXHSAPWVIL-ZPLGWUKPSA-N	438.119	3.661	30	40	IHEB	
COc1cc2c(cc1C=Nn1c(C(C)C)nc3ccc(Br)cc3c1=O)OCO2	409282606	PAAQKLJUCYKOAC-UHFFFAOYSA-N	444.285	3.902	30	40	IHEB	
C=CCSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccccc1-2	2113578	VDIRCMXIKLTFKA-OAQYLSRUSA-N	434.477	3.990	30	40	IHEB	
CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	6162453	DJXNIOUBZDVSAN-ONTRVFCTSA-N	441.524	3.652	30	40	IHEB	
CCCCn1/c(=N/C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	8914143	YJZXXIIWDAMBTD-XHLNEMQHSA-N	447.445	3.649	30	40	IHEB	
COc1cccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)c1	13686122	XSSKXJDHFLHRAH-KZKMUKRCSA-N	430.917	3.689	30	40	IHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1OC	17113596	GXAZUSYIOLDBHT-KRWDZBQOSA-N	427.526	3.852	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OCC)c1	33936442	XQJVZSCLIRUUCJ-XWRIVVANSA-N	441.524	3.652	30	40	IHEB	
CCOc1ccccc1Nc1nnc(SCc2cc(O)n3ncc(C#N)c3n2)s1	40114209	BQKFXADULNHFMS-UHFFFAOYSA-N	425.499	3.593	30	40	IHEB	
CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(OC)c2)n(C)c1=O	97954716	NNSURNBJGFVHAH-KRWDZBQOSA-N	439.560	3.664	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1ccccc1	409350597	YDCSEKFJMURVAB-KRWDZBQOSA-N	435.553	3.994	30	40	IHEB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)cc1	9046462	ZMSXHUBTNVBIIN-PYGAFPFSSA-N	428.489	3.565	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1	9235181	NKHLHXVVNFZARR-YDJIHCHBSA-N	428.916	3.722	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccnc1	13127454	GJFACDHDAATRFU-SBUREZEXSA-N	449.551	3.715	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1ccoc1C	14129408	ZNVSURJVXFFGJT-UHFFFAOYSA-N	437.525	3.656	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2cnccn2)C1	19015838	BOJXUAOZAYBMNO-VWLOTQADSA-N	446.576	3.972	30	40	IHEB	
COc1cc2c(C#N)c(OC)nc3c2c(n1)N[C@](C)(c1ccc(Br)cc1)N3	19791845	BCJRUYHVSPPFPS-IBGZPJMESA-N	426.274	3.991	30	40	IHEB	
CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3CCOCC3)C2=O)c2cc(OC)ccc21	20647759	RTFJOYSWAPNHLV-FSJBWODESA-N	434.492	3.824	30	40	IHEB	
C=CCN(c1ccc(C(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)cc1)S(C)(=O)=O	218391919	OBBOXSWSAAZVMH-FQEVSTJZSA-N	428.554	3.979	30	40	IHEB	
CCNC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(Cl)c2)S1	884461	PTOXUFGOKMWPSO-GOTYSUTNSA-N	445.928	3.727	30	40	IHEB	
O=C(C[n+]1c2n(c3ccc(C(F)(F)F)cc31)CCCCC2)NCc1ccc2c(c1)OCO2	3265775	GUVKUJFDYMMUGN-UHFFFAOYSA-O	446.449	3.719	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1F	4786609	JTSBLZCBSZDXSN-DYHNYNMBSA-N	441.499	3.925	30	40	IHEB	
C=CCn1c(SCC(=O)NC(=O)NC(C)C)nc2sc(-c3ccccc3)cc2c1=O	8718520	PDOPNMHFJNEMJO-UHFFFAOYSA-N	442.566	3.637	30	40	IHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNC4CCN(Cc5ccccc5)CC4)[C@H]3[C@H]3O[C@]132	8738320	XGQWRBZNQZVZFX-JMRSBHDGSA-N	438.612	3.766	30	40	IHEB	biogenic
CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)NC1=S	9295841	NSQQPRLGIOERJI-SXGWCWSVSA-N	428.311	3.587	30	40	IHEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1	13736396	COOJQRLPBYEGNV-LJQANCHMSA-N	441.871	3.807	30	40	IHEB	
Cc1c([C@@H]2C(C(=O)c3ccc(Cl)s3)=C(C(F)(F)F)Nc3ncnn32)cnn1C	17096169	DQBVVZCSAWBVPS-GFCCVEGCSA-N	428.827	3.749	30	40	IHEB	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@H]4C3=O)o2)ccc1Cl	169305626	GFXHOXSPAONPJO-SSMGIWPMSA-N	436.851	3.685	30	40	IHEB	
COc1ccccc1[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1Cc1ccco1	9089149	JTRSKSMUPFYQEM-HXUWFJFHSA-N	434.404	3.975	30	40	IHEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(CC)cc4)c(-c4ccccc4)cn23)n(C)c1=O	9297533	RDHMEIOSENKWIP-UHFFFAOYSA-N	425.492	3.554	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F	26532710	LJMMCNLVYPHAKP-HXUWFJFHSA-N	441.459	3.572	30	40	IHEB	
N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(C/C=C/c4ccccc4)CC3)c2c1	40283380	MDXQGPSGDWOEOD-BSBODGDASA-N	430.508	3.527	30	40	IHEB	
C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1O	59523083	IDKZCJMXUGRHAD-XCGVQGCYSA-N	432.502	3.698	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cc1Cl	102882992	JGSBQGSMYTZIKI-YDJIHCHBSA-N	446.906	3.861	30	40	IHEB	
N#Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl	108400158	WRTSSFHPZYSEOO-UHFFFAOYSA-N	429.851	3.741	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC	408875576	KENYRLNKUPNOCL-UNOMPAQXSA-N	440.452	3.521	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1cccc(OC)c1	9289925	WPPDFKICIZUHEF-UHFFFAOYSA-N	428.543	3.599	30	40	IHEB	
CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCC(Cc4ccccc4)CC3)c2C#N)CO1	13592854	COMPFKHBGLIBKF-UHFFFAOYSA-N	437.565	3.891	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)c1OC	13730438	CQVGINYIDJXRLL-OAHLLOKOSA-N	443.506	3.708	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c1	102541320	VMQWFXXKCKSYPZ-NHFXJNLRSA-N	428.916	3.722	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N	409318967	ZBMOFYUNYNAHIP-UHFFFAOYSA-N	425.286	3.896	30	40	IHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(OCC)c(OC)c1	2487267	WGTKKMVXJWPBBL-IEBWSBKVSA-N	430.526	3.862	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1	6406697	TUINWTOBLHQODV-PGRDOPGGSA-N	437.492	3.770	30	40	IHEB	
C=CCN1C(=O)/C(=C\c2c(N3C[C@@H](C)C[C@H](C)C3)nc3ccccn3c2=O)SC1=S	8927667	RQRHPFHHSMZNEH-CNTTZWEVSA-N	440.594	3.564	30	40	IHEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCN(C)C	9329063	RLEBMEHILIAGIC-QFIPXVFZSA-N	438.524	3.622	30	40	IHEB	
CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCCC2)SC1=S	11614285	OUMOVKGKKKARCN-IIMQCXAKSA-N	444.626	3.946	30	40	IHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccccc3[N+](=O)[O-])c2c1	15920409	LTDVSADXAQKRKG-NRFANRHFSA-N	435.436	3.612	30	40	IHEB	
Cc1ccc(S(=O)(=O)/N=C(\O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)c(C)c1	40129773	DPAHXSKVPDNUMT-UHFFFAOYSA-N	438.431	3.905	30	40	IHEB	
O=C(/C=C/c1ccccc1OC(F)(F)F)c1ccc(OCC(=O)N2CCOCC2)cc1	58357799	JCMLBHHKAKOQAN-JXMROGBWSA-N	435.398	3.719	30	40	IHEB	
Cc1cc(/N=C/c2c(CO)cnc(C)c2O)c(/N=C/c2c(CO)cnc(C)c2O)cc1C	96902297	ZEFZDHLZQBSZLT-YEBYOEETSA-N	434.496	3.607	30	40	IHEB	
O=C(O)c1cc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)ccc1Cl	100231156	GFXHOXSPAONPJO-MJYOSAJISA-N	436.851	3.685	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc(S(N)(=O)=O)ccc21	100874623	LTIXDGUSRVMSQN-FXBPSFAMSA-N	442.349	3.584	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1	101288273	QGZLCPYRAYABLE-MOBKVPTQSA-N	427.460	3.663	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=C1/C=C(Br)C(=O)c2ccccc21	102628614	BBVMLEAAJKIUEN-CYVLTUHYSA-N	435.255	3.556	30	40	IHEB	
CC1([C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC6(C/C(=N\O)[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)OCCO6)OCCO1	118917398	NAEYIXYMDLDGKL-ADRGOLSBSA-N	449.588	3.562	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)cc1	1531339556	YFXCSCGOOFTYHY-YDZHTSKRSA-N	425.286	3.896	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1	3406594	JSTXKEVOZGXCLC-HXUWFJFHSA-N	437.477	3.680	30	40	IHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)cc1Cl	6015711	CAAAGBCVQHEXOY-FZJZADEZSA-N	429.929	3.807	30	40	IHEB	
O=C1/C(=N\Nc2ccccc2[N+](=O)[O-])C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	8398139	QLILZODLCSZAQK-ATJXCDBQSA-N	430.380	3.722	30	40	IHEB	
C=CCn1c(COc2c(C)cccc2C)nnc1S[C@@H](C)C(=O)Nc1nnc(C)s1	9304052	PKOXIJZCMSBZIX-AWEZNQCLSA-N	444.586	3.939	30	40	IHEB	
CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3OC)NC)C2=O)cc1	18125762	RFXRZGXKSNHBQV-LJQANCHMSA-N	427.526	3.756	30	40	IHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)NCc3cccnc3N(C)C)c2)c1	57994086	ZJBVRRXIWDRCJJ-UHFFFAOYSA-N	428.492	3.656	30	40	IHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccccc1OC	101190191	NWDHQWIYAYRRMP-UHFFFAOYSA-N	440.525	3.791	30	40	IHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccco2)s1	102369197	QRYHHINVONSPHK-GROYHEBESA-N	425.466	3.853	30	40	IHEB	
C#CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408843715	RWAUFPHFDTXAGG-JOCHJYFZSA-N	429.472	3.839	30	40	IHEB	
CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OCC#N	409178810	NMHWPJCSBSVXGQ-AQTBWJFISA-N	439.518	3.534	30	40	IHEB	
CC(C)(C)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409340988	CYEDYCLKIXZBSW-UHFFFAOYSA-N	430.848	3.971	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cccs1	9271350	IWGPDUCBWRKMQW-HVESIFNPSA-N	433.599	3.975	30	40	IHEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1C	13507872	CVGQYQFCMGKQLN-HSZRJFAPSA-N	437.540	3.523	30	40	IHEB	
C=CCN(C(=O)CCc1c(C)nc2nc(SC)nn2c1C)c1nc2c(s1)CCCC2	20008669	SSZUEQSKSJWGCY-UHFFFAOYSA-N	442.614	3.950	30	40	IHEB	
C=CCn1c(COc2ccccc2F)nnc1SCc1cc(=O)n2ccc(C)cc2n1	23820058	LFVIUJMMPBKWNF-UHFFFAOYSA-N	437.500	3.791	30	40	IHEB	
COc1cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc(Br)c1O	59484476	PBCXGCYQYFFEOB-LSHDLFTRSA-N	425.238	3.947	30	40	IHEB	
CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@]12C	70665956	VWUYCCFTZNMQOR-NGZDETNVSA-N	444.499	3.597	30	40	IHEB	biogenic
COc1ccc(Cl)cc1N1/C(=N\C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21	102664426	HIMZMMQCWTUDBM-YSRXLGAZSA-N	442.990	3.530	30	40	IHEB	
CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	220758191	BAPRWBOMEBGMSP-QGZVFWFLSA-N	435.933	3.598	30	40	IHEB	
COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCC(=O)O	409040472	YCPKMBBBZOQCPZ-OZDWGKQUSA-N	426.672	3.526	30	40	IHEB	
C=CCn1c(SCC(=O)NCC(F)(F)F)nc2sc3c(c2c1=O)CC[C@H](C)C3	3330693	LSPQSXIBYYMYPO-JTQLQIEISA-N	431.505	3.539	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1OC	13569199	XZRRCKOGDWAGFH-NRFANRHFSA-N	425.481	3.627	30	40	IHEB	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCC(c2nc3ccccc3o2)CC1	14138623	AZZCKEYEZAYCFE-UHFFFAOYSA-N	449.555	3.972	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(N(C)C)cc2)cc1OC	18200918	GLOLKAKEVAKXBQ-XDHUDOTRSA-N	445.523	3.777	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1	19923261	DXHODCNZCWMKAN-QFIPXVFZSA-N	438.524	3.624	30	40	IHEB	
N#Cc1ccc(-n2c(SCCn3c(=O)oc4ccccc43)nc3ccccc3c2=O)cc1	32777257	ZQHHKSYDHXXBEN-UHFFFAOYSA-N	440.484	3.958	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1	35103710	ZFNHHISUKYFAMJ-KEBDBYFISA-N	437.319	3.754	30	40	IHEB	
C=CCn1ncc(CN2CCC(C[C@@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)O)CC2)c1C	72389704	COXGIGUGSGFWOL-NRFANRHFSA-N	440.519	3.767	30	40	IHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	101294003	JRMVPEBCXLENMA-MOBKVPTQSA-N	438.499	3.764	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(F)cc2)cc1	102805120	YUKGKCXZWSEEKS-GROYHEBESA-N	425.441	3.621	30	40	IHEB	
CC1(C)C[C@H]2C[C@@]1(C)CN2S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccncc1	103763552	UMODUCLQEQHZKS-AVIJCEJMSA-N	443.529	3.635	30	40	IHEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	408728877	VVUGTOCDOOGDCD-OBBBYGQCSA-N	438.439	3.519	30	40	IHEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1ccccc1Br	408743763	XZTPYURQWQFTCH-IDTCLIEOSA-N	436.718	3.869	30	40	IHEB	
CCCNC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2C#N)C1=O	409214894	YRCKMJSKOAQYOL-NDENLUEZSA-N	435.505	3.700	30	40	IHEB	
CCOC(=O)[C@H]1/C(=C\O)C(=O)c2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1	104352671	OSEHBKAFOZEZCG-FFBCTHBHSA-N	442.464	3.670	30	40	IHEB	
COC(=O)c1ccc(/C=N/N2C(=O)c3ccccc3N[C@H]2c2ccc(C(=O)OC)cc2)cc1	3342980	JLPSRSJDTVWZTJ-QVGKIPNLSA-N	443.459	3.860	30	40	IHEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(OCC)c1O	409249266	NBJCCWMDEFABIE-DEDYPNTBSA-N	449.507	3.613	30	40	IHEB	
C=CCn1c(CCCC)nnc1S[C@H](C)C(=O)NCCc1ccc(OC)c(OC)c1	408560094	AJEHMHRBAZENNN-MRXNPFEDSA-N	432.590	3.663	30	40	IHEB	
COc1ccc2[nH]cc(/C=C3/C(=O)c4ccccc4S(=O)(=O)N3Cc3ccncc3)c2c1	32046747	QDLFEYCBVVEQGI-UUYOSTAYSA-N	445.500	4.000	30	40	IHEB	
N#Cc1ccc(S(=O)(=O)N(CCCC(=O)O)Cc2cccc(F)c2)cc1C(F)(F)F	566890644	IDBFAWQECNNJEJ-UHFFFAOYSA-N	444.406	3.772	30	40	IHEB	
O=C(COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)NC[C@H]1CC[C@H](C(=O)O)CC1	101345171	BVIHCSPRIUFHTD-ODXYDYKPSA-N	441.505	3.750	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@@H]1c1ccncc1	20309973	OCPRRIXBDBTTBO-QFIPXVFZSA-N	437.540	3.714	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccccc1	3372896	HQQYKKSYHHFLBC-UHFFFAOYSA-N	439.566	3.511	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	9272903	OIAVDSPVMVBSCA-FQEVSTJZSA-N	434.404	3.975	30	40	IHEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c1C	12908187	HLVYGNKJPVVHJS-UHFFFAOYSA-N	436.508	3.973	30	40	IHEB	
NC(=Nc1nc(=O)cc(CSc2nc3ccccc3s2)[nH]1)Nc1ccc(F)cc1	18179869	QKRVBYBLZTXTJM-UHFFFAOYSA-N	426.502	3.869	30	40	IHEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(C)o3)oc12	20219424	ORRKWIBDBGZGEL-HXUWFJFHSA-N	438.480	3.873	30	40	IHEB	
COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc(Br)c1OC	59433787	NQKNUDCSSWAAFQ-LSFURLLWSA-N	448.342	3.999	30	40	IHEB	
CC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnc(CO)n1-c1ccccc1	96191945	LQZHSBIQXCUAOU-OQKWZONESA-N	446.330	3.629	30	40	IHEB	
CCCCCCCCn1c(N/N=C/c2ccc(OCC)cc2)nc2c1c(=O)[nH]c(=O)n2C	97969440	YSBSGSIFCNFCFX-LFVJCYFKSA-N	440.548	3.629	30	40	IHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccccc1	102962226	DLNFNPSYBGRKQC-VCGVYRDQSA-N	425.510	3.850	30	40	IHEB	
CCCCn1c(=O)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)c2ccccc21	103102482	LWJGWIWQLRVRES-CIAFOILYSA-N	425.401	3.770	30	40	IHEB	
CC1=C/C(=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc2/C1=N/Nc1ccc([N+](=O)[O-])cn1	104364395	NKJNCLZVLICWJE-UDMGCMRBSA-N	444.411	3.885	30	40	IHEB	
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1OCC	408928380	APHPNOGTVUCRSB-PKOZXGCMSA-N	446.310	3.621	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1Br	409128206	DWNXGDBZCXKVHM-ATVHPVEESA-N	441.306	3.861	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1	9413020	IKJHDGNOYIHHIF-QFIPXVFZSA-N	438.524	3.711	30	40	IHEB	
CNC(=O)C[C@@H]1S/C(=N\c2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=O	9846380	GFMVPTPJFYVFGN-YQMDHOPXSA-N	431.945	3.659	30	40	IHEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCC(C(=O)OC)CC3)c(C)c2cc1Cl	13629259	UTFADHYLTQTUMX-UHFFFAOYSA-N	447.915	3.664	30	40	IHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1C1=Cc2ccccc2OC1	19861492	MEVTVXTTWOZENM-NRFANRHFSA-N	438.911	3.583	30	40	IHEB	
COc1ccc(OC)c(-c2csc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)n2)c1	20008375	OOVUKNOCZUHFEQ-UHFFFAOYSA-N	438.509	3.575	30	40	IHEB	
Cc1ccc(/N=C(\N)NC2=N[C@@H](CC(=O)Nc3cccc(Cl)c3Cl)C(O)=N2)cc1	22607491	IGMMVKNBZSVKOJ-AWEZNQCLSA-N	433.299	3.561	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1S(=O)(=O)N(C)c1ccccc1	40288061	SZCNMGOFUMCNRT-UHFFFAOYSA-N	449.492	3.947	30	40	IHEB	
CCOC(=O)c1ccc(Br)c(S(=O)(=O)Nc2ccc(C#N)c(Cl)c2)c1	95447972	FCZVLZAGAFKQKQ-UHFFFAOYSA-N	443.706	3.952	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102886998	ZHOKZSISARBYMS-YDJIHCHBSA-N	438.436	3.918	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	9272509	KDPHSEFCTODMJU-IFMALSPDSA-N	437.492	3.851	30	40	IHEB	
C=CCN(C(=O)CCc1c(C)noc1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	9712380	DLBZMKUBEIKXDE-UHFFFAOYSA-N	445.566	3.970	30	40	IHEB	
COc1ccc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)C2=C(CCCC2=O)N3)cc1	9731696	OWJWJIUYOOBGPW-NRFANRHFSA-N	432.480	3.993	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccncc1	12466031	TWUCAWWJHXNKBT-JOCHJYFZSA-N	437.540	3.789	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccncc2)cc1	13127387	HFXNAMNJSRNZML-JOCHJYFZSA-N	437.540	3.791	30	40	IHEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)n1	13689962	MKNFJZJYIWKIPC-SFHVURJKSA-N	449.338	3.540	30	40	IHEB	
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	18347826	QYNXHMKIPZKXRI-UHFFFAOYSA-N	434.279	3.661	30	40	IHEB	
C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	35404174	RLFRFBXVLOJOEW-UHFFFAOYSA-N	442.610	3.587	30	40	IHEB	
C#CCOc1ccc(CN2CCC3(CC2)Nc2ccccc2C2=NCCN23)cc1OCC	72327167	LIUWQOHEXMQGQQ-UHFFFAOYSA-N	430.552	3.577	30	40	IHEB	
CCCCCn1/c(=N\C(=O)c2ccc(C)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	101107585	OPIUPNDIUHUGSP-SLMZUGIISA-N	425.492	3.761	30	40	IHEB	
Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218661421	FLFCPSJQPUYWHA-ZRCGQRJVSA-N	429.538	3.706	30	40	IHEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)nnc1-c1ccccc1	408580533	CEWNWBGQDXBFMJ-UHFFFAOYSA-N	438.582	3.617	30	40	IHEB	
N#Cc1ccnc(OC[C@H]2CCCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)C2)c1	1775971405	NRYSQGYQYRAOMG-KRWDZBQOSA-N	439.459	3.593	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccccc2)nc1C	1481231	LVDGGUQLFRVYNF-MRXNPFEDSA-N	438.461	3.922	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N1CCc2ccccc21	3410121	HNEFACKNJTTZPE-UHFFFAOYSA-N	436.537	3.733	30	40	IHEB	
CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O	11869853	SLZDZZBXKWFBGB-LPXFMOJISA-N	428.437	3.659	30	40	IHEB	biogenic
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4cccnc4)o3)cc2)C1	12421285	PHVOIMOZEVADAB-INIZCTEOSA-N	437.525	3.641	30	40	IHEB	
C=CCn1c(SCc2csc(Nc3ccccc3)n2)nnc1[C@H]1CCS(=O)(=O)C1	12780062	CZKMWCXUUYHPPQ-AWEZNQCLSA-N	447.611	3.859	30	40	IHEB	
C=CCc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(OC)c1OC	22357544	JZEKUJGTAHFYGC-UHFFFAOYSA-N	435.446	3.809	30	40	IHEB	
CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1F	59535707	HQUVEYPEZPUPJH-ZVBGSRNCSA-N	426.311	3.733	30	40	IHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCC(CC(=O)OC)CC3)c(=O)oc2c1C	70666638	RVORLCPNOBPISL-UHFFFAOYSA-N	441.524	3.709	30	40	IHEB	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1	838637	ANWAWVKSAVBQTG-MZNJEOGPSA-N	449.503	3.944	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1	8926697	QTJIAFZWBDDYCM-LJQANCHMSA-N	431.872	3.669	30	40	IHEB	
COc1ccc2[nH]cc(CCNC[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)c2c1	9067921	JBTDCYOHIYDLDZ-MMOYPBOPSA-N	438.568	3.834	30	40	IHEB	biogenic
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3)ccc2O1	15934791	GZKWNXNTDIWVOX-UZUQRXQVSA-N	443.503	3.875	30	40	IHEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O	24003552	DATVERQINYYHSE-GSAWFSEGSA-N	448.976	3.712	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccs1	24334284	VQHGKSUXXBYJLE-VFNWGFHPSA-N	440.565	3.992	30	40	IHEB	
CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCCOC	102523769	JZYYITIJMSCSPY-MOBKVPTQSA-N	439.508	3.861	30	40	IHEB	
CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O	409175377	YGPKLUWXIZQXHU-LICLKQGHSA-N	426.270	3.812	30	40	IHEB	
Cc1cccc(COc2ccc([N+](=O)[O-])cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	409406401	JSXAKYHWCNLJEI-KLDKWKSESA-N	431.448	3.623	30	40	IHEB	
CN(CC1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1cc(C(F)(F)F)ccn1	1888890749	YYHFGRZMARKWQQ-UHFFFAOYSA-N	438.475	3.509	30	40	IHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)s1	8827180	QEVSITQIKYCKLO-GOSISDBHSA-N	440.500	3.764	30	40	IHEB	
COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(F)ccc2F)cc(OC)c1OC	13568539	JHWULLYKSOPCIW-MLGOLLRUSA-N	443.446	3.995	30	40	IHEB	
O=C(CSCc1cccc(Cl)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	15887006	LGWIYTCUVCEEIK-UHFFFAOYSA-N	437.974	3.683	30	40	IHEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3F)c2)C1	32860237	HFTJACFUCHXKGM-IYBDPMFKSA-N	430.501	3.721	30	40	IHEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCC2)c1	36618115	QHLXWDXHNBRNBP-UHFFFAOYSA-N	434.945	3.966	30	40	IHEB	
N#C[C@]1(C(=O)O)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	252516198	QMQGLPPCEQPVHH-UXLLHSPISA-N	440.702	3.637	30	40	IHEB	
C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1cc(Br)ccc1O	408600145	VTFPOLHJQDIURX-UHFFFAOYSA-N	437.363	3.704	30	40	IHEB	
C#CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408843739	RWAUFPHFDTXAGG-QFIPXVFZSA-N	429.472	3.839	30	40	IHEB	
COc1ccc(CNC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CC(C)C)C2=O)cc1	4957318	HEOABEGMXNPADH-KHUIZHDGSA-N	425.554	3.989	30	40	IHEB	
CC(=O)/C(=C\n1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc([N+](=O)[O-])cc1	8651967	BXTRSFPNHSUTPP-NTEUORMPSA-N	427.398	3.584	30	40	IHEB	
N#Cc1c(O)nc(SCCCCN2C(=O)c3ccccc3C2=O)nc1-c1ccccc1	9042081	VATKABPGSOIFIK-UHFFFAOYSA-N	430.489	3.889	30	40	IHEB	
Cc1cc(C)cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)c1	9222391	MTGXKBHVOXOPEG-BYNJWEBRSA-N	439.519	3.843	30	40	IHEB	
COc1ccc([C@@H](C#N)N2CCN(C(=O)CN(C)Cc3ccc4ccccc4c3)CC2)cc1	10025496	MJKPCPLCFVPSFV-AREMUKBSSA-N	442.563	3.689	30	40	IHEB	
COc1ccc(OCC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc1	10428711	ZBKSOXXOZNEDLO-UHFFFAOYSA-N	433.464	3.535	30	40	IHEB	
CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	13451958	JPBFCSXOXUSSAX-DEOSSOPVSA-N	448.563	3.858	30	40	IHEB	
CN1C(=O)C(/C(=N\CCc2c[nH]c3ccccc23)c2ccc(Cl)cc2)C(=O)N(C)C1=O	16957042	YQERSGYWRYGWEM-QQTULTPQSA-N	436.899	3.520	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	20130438	MYHQTFDOGYOUAX-OAQYLSRUSA-N	437.496	3.823	30	40	IHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C	33540218	IGTKTIGTBIUKDV-SJORKVTESA-N	430.574	3.839	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)cc1	102592055	YYTFXZNBSPRJAZ-MRPLLJTBSA-N	445.547	3.956	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1C	102876200	CLXIVSHFSZNIQP-HOGKFDNTSA-N	430.460	3.726	30	40	IHEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Br)c1OCC	408728335	JUWYUVKAQXBJPY-GURUNEIHSA-N	447.329	3.778	30	40	IHEB	
C=CCOc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OCC	409407281	MCGBIKKLMWBDPN-WJDWOHSUSA-N	443.297	3.874	30	40	IHEB	
COc1ccc([C@@H](C#N)c2cncc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1OC	1099471	NAGPRRJHKIHNOA-HXUWFJFHSA-N	433.487	3.615	30	40	IHEB	
C=CCn1c(SCC(=O)NCC(F)(F)F)nc2sc3c(c2c1=O)CCCCC3	3341307	YFZRZCJZIUDFRG-UHFFFAOYSA-N	431.505	3.684	30	40	IHEB	
CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)C1=C(CCCC1=O)N2	6143646	QJBQGZMUKCYEHF-QGZVFWFLSA-N	427.526	3.854	30	40	IHEB	
COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1Oc1nc(Cl)ncc1F	8860790	UJNMNSYQEZGRMU-PGGKNCGUSA-N	426.791	3.700	30	40	IHEB	
C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@H]2OC(=O)[C@@](C)(OC(=O)/C(C)=C/C)[C@@H]12	8878426	SRYAYZOSNMNVNQ-WOGKXULMSA-N	442.508	3.540	30	40	IHEB	biogenic
CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	8951476	OYCSEQGQRVDIAL-PZUDMAOCSA-N	446.514	3.685	30	40	IHEB	
COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccncc2)C3=O)cc(OC)c1OC	9193572	LTRYLSPMHRHQCZ-GRSHGNNSSA-N	433.416	3.943	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccc(F)cc1	9333793	YJRWDVSWGYAFAC-HOGKFDNTSA-N	440.515	3.988	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3)ccc2O1	15934792	GZKWNXNTDIWVOX-GAJHUEQPSA-N	443.503	3.875	30	40	IHEB	
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1	16790781	QMIVXKYJEOARBF-KEKBTCDHSA-N	430.353	3.789	30	40	IHEB	
CCc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20101042	VHAQDAGMPLAUAM-OAQYLSRUSA-N	440.565	3.611	30	40	IHEB	
O=C(c1ccccc1)c1ccc(OC/C(O)=N/c2nc(CN3CCOCC3)cs2)cc1	21128728	WURRICVXKSOSCT-UHFFFAOYSA-N	437.521	3.873	30	40	IHEB	
CCCCS(=O)(=O)c1nnc(/N=C(\O)COc2ccc(Br)cc2)s1	27664210	SCFMYTVLMKBFRC-UHFFFAOYSA-N	434.337	3.541	30	40	IHEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)C)cc2)cc1	32503511	HUZQKMHKCTVMSD-WNJSPFFUSA-N	442.606	3.963	30	40	IHEB	
CN(C)[C@H](CNC(=O)c1cccc(CNc2ncccc2C#N)c1)c1c(F)cccc1F	95468178	LMDKWJORYZQPOV-OAQYLSRUSA-N	435.478	3.876	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)c1	102575670	KTJBPSLKZWPMGX-MRPLLJTBSA-N	445.547	3.956	30	40	IHEB	
COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@H]3C2=O)c1	102760046	HKOMONGSAWTIIM-DNVJHFABSA-N	425.444	3.618	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1OC	102862416	FAGYAXKVTLWJOP-MOBKVPTQSA-N	430.460	3.721	30	40	IHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1	104308346	QNXZEMQOVLYZKO-CLCOLTQESA-N	449.960	3.949	30	40	IHEB	
C/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)N1C	408930247	UOYHEFUGGSFNFZ-GTXWLNMASA-N	425.510	3.553	30	40	IHEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC	409234570	LQJIZMYOXCBMSP-YBFXNURJSA-N	440.452	3.521	30	40	IHEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)OC(C)C)ccc2C1=O	8917938	YXOLWAZSGKWNAA-NKVSQWTQSA-N	428.437	3.659	30	40	IHEB	biogenic
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N1CCc2ccccc21	9263558	HFJZRVHPPVFKNC-UHFFFAOYSA-N	436.537	3.733	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)o1	9435379	OLYVEDZEHQTVRG-ZHRRBRCNSA-N	447.491	3.777	30	40	IHEB	
CCc1cc(NCc2ccc(N3CCN(C)CC3)nc2)n2c(nc3ccccc32)c1C#N	12547213	WTSZWQUTDTZSRZ-UHFFFAOYSA-N	425.540	3.680	30	40	IHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc2[nH]c3c(c2c1)CCCC3	12931917	VSDJFXALRQAUIT-UHFFFAOYSA-N	436.537	3.770	30	40	IHEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(/N=C(/S)Nc2ccc(OC(F)F)cc2)c1	34863174	BQKHPCFBKDVPIG-UHFFFAOYSA-N	440.497	3.788	30	40	IHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccc(OC)cc1	44973775	ZKSPHWWGAJXRFO-KRWDZBQOSA-N	425.510	3.617	30	40	IHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101309384	LJZLHCFNFFZWAL-RRQHQGNBSA-N	448.997	3.801	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1	102884900	PZVADWGXGUAPHZ-HOGKFDNTSA-N	429.476	3.887	30	40	IHEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccc(Br)c(Cl)c1	408537775	XEOZTASWZBWVHD-JOXOIDLHSA-N	438.709	3.688	30	40	IHEB	
C=CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)O)cc2Br)C1=O	409100300	UYNVMQVFUIJACE-VGOFMYFVSA-N	442.287	3.534	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)cc1OC	409208996	DWJHOHCYGYZAOI-JPVKTXQWSA-N	430.526	3.697	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1	409372989	OVGCYHHMKPGWDI-KEBDBYFISA-N	437.319	3.754	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(NC(=O)c1ccco1)C(F)(F)F	3624272	BPNRASYUCWLFEO-JOCHJYFZSA-N	446.425	3.996	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	4786953	LNPSSBMPBPXQBP-RFVSGWPVSA-N	441.524	3.650	30	40	IHEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cccc(Br)c2)n1	6878734	IQRNBJJEJJYIMT-LPYMAVHISA-N	426.322	3.758	30	40	IHEB	
C#CCOc1cc(Br)c(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)cc1OC	8856085	WJTQMGJLANCMNF-SNAWJCMRSA-N	429.192	3.742	30	40	IHEB	
CCN(CC)c1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9234272	MAPGDLJVZSPIOG-HOGKFDNTSA-N	439.531	3.655	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2sc3c(c2c1=O)CCC3	9970662	KMFLIMVKQWMFAK-UHFFFAOYSA-N	440.594	3.930	30	40	IHEB	
CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc([N+](=O)[O-])c1O	12469334	CXDUGZYOGIVLKU-MFOYZWKCSA-N	425.422	3.807	30	40	IHEB	
COC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(F)cc1F	12657273	JJTRYQUNKNZJGR-SACIUMEZSA-N	433.480	3.960	30	40	IHEB	
N#Cc1c(NC(=O)CCN2CCN(C(=O)c3cccc(Cl)c3)CC2)sc2c1CCC2	12779434	IZZKYYAMLPLAEV-UHFFFAOYSA-N	442.972	3.548	30	40	IHEB	
COC(=O)c1ccc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1	15013295	SIYZBWZKFKNDIK-MIIQOVFOSA-N	437.521	3.544	30	40	IHEB	
Cc1ccc(Nc2nc(N/N=C/c3c(C)[nH]c4ccccc34)nc(N3CCOCC3)n2)cc1	15133344	FEMLSZQCSIBCNM-MFKUBSTISA-N	442.527	3.996	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1	15609232	SMDGENNYRXMJCJ-UHFFFAOYSA-N	449.532	3.680	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	102803675	ABEHDASLHVGOOC-YDJIHCHBSA-N	449.419	3.835	30	40	IHEB	
CC/N=C1\S/C(=C\c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)C(=O)N1CC	408847239	QFNZJNUEIDZSOO-RQQQWSHVSA-N	441.509	3.803	30	40	IHEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@H](C)NC(=O)c1ccccc1	409327473	JYMNJBNXYGGUKA-ZIFCJYIRSA-N	441.601	3.742	30	40	IHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1	409340680	AJEGEIJVKXXBEX-KGENOOAVSA-N	434.517	3.873	30	40	IHEB	
CCOC(=O)/C(=N\Nc1ccccc1C)Sc1nnc(-c2ccc(OC)cc2)n1C	8836121	OASQHXIQNUOYIH-LYBHJNIJSA-N	425.514	3.880	30	40	IHEB	
COc1ccc(-c2nnc(S/C(=N/Nc3ccccc3[N+](=O)[O-])C(C)=O)n2C)cc1	8836607	RPIHBRDNDOTGRV-RELWKKBWSA-N	426.458	3.506	30	40	IHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)C1CCCCC1	8972006	KIJSHVRHPDZGED-NMQZXRHPSA-N	426.991	3.517	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccc2c(c1)OCO2	9290037	VBHRRVIDJHFGDC-UHFFFAOYSA-N	439.493	3.852	30	40	IHEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309691	TYQITRANSBZZRH-CQABLMBNSA-N	440.896	3.760	30	40	IHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	9380459	JABRPSCQFDFUMC-SFHVURJKSA-N	425.397	3.881	30	40	IHEB	
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)NC1(C#N)CCCCC1	12918200	IHCJKOQXNZMTJK-UHFFFAOYSA-N	430.858	3.572	30	40	IHEB	
Cc1nc(C)c(C(=O)NC2(C#Cc3cncc(C(=O)N4CCCC4)c3)CCCCC2)s1	19560262	DDBCSBYYMKEFKE-UHFFFAOYSA-N	436.581	3.875	30	40	IHEB	
COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)ccc1O	20059054	BYLDLPGWHIMRGT-QKFKETGDSA-N	433.508	3.957	30	40	IHEB	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](C)CC2=O)N1	20059155	FRWWHHCIPSYBJE-PSLXWICFSA-N	431.492	3.971	30	40	IHEB	
CCc1cc2oc(=O)cc(CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)c2cc1Cl	36812491	KQABSEGJUSYSJY-HSZRJFAPSA-N	435.867	3.848	30	40	IHEB	
CCc1cc2oc(=O)cc(CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)c2cc1Cl	36812492	KQABSEGJUSYSJY-QHCPKHFHSA-N	435.867	3.848	30	40	IHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c1	101314013	ZYCZDIQXFPFVEO-ZHHPLPSFSA-N	443.503	3.960	30	40	IHEB	
C=CCn1c(SCC(=O)NCCc2ccc(OC)cc2)nc2sc(C)c(C)c2c1=O	723850	GDFDJLXHEFOUQC-UHFFFAOYSA-N	443.594	3.720	30	40	IHEB	
Cc1ccc(-n2cnc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2cccnc2)cc1	2441080	DBAQPPBRTGQZJM-CCVNUDIWSA-N	431.459	3.869	30	40	IHEB	
Cc1sc(NC(=S)NC(=O)c2ccc(I)cc2)c(C#N)c1C	8831548	SQANGRCFOJTFBE-UHFFFAOYSA-N	441.319	3.968	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2ccc3c(c2)OCCO3)cc1	12390308	CUHMFPRHYAFOJY-QRQCRPRQSA-N	446.463	3.829	30	40	IHEB	
O=C(COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	13038135	PZVQZYMAMKJNEI-UHFFFAOYSA-N	435.933	3.608	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)cc1	13646956	SSQPPXHJFXBZCY-CBGDNZLLSA-N	436.537	3.590	30	40	IHEB	
C=CCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(Cl)ccc4N3[C@@H](C(=O)c3cccc(OC)c3)[C@@H]2C1=O	13721168	MXSBLONLZBEEEB-DXBBTUNJSA-N	448.906	3.603	30	40	IHEB	
COc1ccc(C2=NN/C(=N\N=C(\S)NC(=O)c3ccccc3)c3ccccc3C2)cc1	40544946	MTCMZANPOLFMIH-UHFFFAOYSA-N	443.532	3.623	30	40	IHEB	
Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)CC2)c1C	61992908	HBYHOCYVPJTQJN-HAARSGJJSA-N	438.612	3.951	30	40	IHEB	biogenic
CCn1cc(CN2C(=O)CS/C2=N\c2cnn(Cc3ccc(Cl)cc3)c2)c(C)n1	101584699	QUXKICFUYGUWHD-ATJXCDBQSA-N	428.949	3.873	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1	102550745	LXOMYQCCEAIOSR-MOBKVPTQSA-N	438.524	3.553	30	40	IHEB	
COCCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(OC)c1	102660361	UNVFBCNTHCIBAP-GOSISDBHSA-N	445.475	3.834	30	40	IHEB	
Brc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)o1	408725396	FUCCSGXKQOKWAE-FYJGNVAPSA-N	442.321	3.829	30	40	IHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC#N	408982947	JACARHRPZFJABC-PDGQHHTCSA-N	435.867	3.946	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC	1450470	PPTRYDIUPGIRQN-IBGZPJMESA-N	438.411	3.922	30	40	IHEB	
CC1(C)Cc2c(C#N)c(S[C@H](C(=O)O)c3ccccc3)nc(N3CCOCC3)c2CO1	4665342	FFHPYSKSADXQGG-IBGZPJMESA-N	439.537	3.559	30	40	IHEB	
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1-c1ccoc1C	8895328	JBBJQJKFYMJUCD-CQSZACIVSA-N	437.525	3.889	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc(Br)c1	8919757	ZBJZNKVAXYJLHJ-WOOAAIBNSA-N	443.341	3.823	30	40	IHEB	
C=CCn1c(SCC(=O)NCc2cc(C)c(O)c(C)c2)nc2ccc(Cl)cc2c1=O	16050612	KSUDHLYGSTYBEA-UHFFFAOYSA-N	443.956	3.967	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2	16754006	DHAMZXGUNOHJFT-FQEVSTJZSA-N	434.473	3.693	30	40	IHEB	
CS/C(=N/S(=O)(=O)c1cccs1)NC(=O)CSc1nc2ccccc2s1	18086355	ZNPNIQIPTPJNKZ-UHFFFAOYSA-N	443.622	3.674	30	40	IHEB	aggregator
C[C@](C#N)(COc1ccc(F)c(F)c1)NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1	79071951	MUHIQXHCIHXQHX-QFIPXVFZSA-N	444.438	3.567	30	40	IHEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	102502147	XYKYAEGUPKGAPG-YDJIHCHBSA-N	438.436	3.662	30	40	IHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(N3CCCC3)cc2C)S1	102946257	XYOCZBZHPCUZOA-JXAWBTAJSA-N	428.554	3.943	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1O	408782640	IFZUADPPIVMKQI-MHWRWJLKSA-N	441.281	3.858	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccccc2OC)[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	585169009	LQZWYFQFYPQWMA-DEOSSOPVSA-N	441.531	3.839	30	40	IHEB	
C#C[C@H](NC(=O)[C@H](NC(C)=O)c1cccc(Br)c1)c1ccc(Cl)cc1F	1597003453	SUXCLCQJXGNUTB-ZWKOTPCHSA-N	437.696	3.910	30	40	IHEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1	6197098	YGAQKCHQQVDBPL-KRWDZBQOSA-N	425.466	3.930	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	8919453	GOGBKZAZMQZJGK-LFVOPCPISA-N	443.887	3.622	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2ccc3c(c2)OCCO3)n(C[C@H]2CCCO2)c1C	12568532	GAEGIYIJKGYXKN-MRXNPFEDSA-N	427.526	3.658	30	40	IHEB	
Cc1ccc(C)c(S(=O)(=O)Oc2c(C)cccc2/C=N/N=C2\NC(=O)C(C)(C)S2)c1	16291373	BARHTKTVDBKVKZ-WSDLNYQXSA-N	445.566	3.711	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CN(C(=O)C2CCCCC2)CCO1	19015968	GTONRMOCPOMOBB-MHZLTWQESA-N	447.579	3.771	30	40	IHEB	
N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1	19860850	OGAZJLACQOHDDA-GOSISDBHSA-N	431.945	3.587	30	40	IHEB	
N#Cc1cc([N+](=O)[O-])cnc1NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	32830049	WLTFJXHVIZKTLM-UHFFFAOYSA-N	434.422	3.504	30	40	IHEB	
COc1ccc(-c2nc(SCC(=O)N[C@@H](c3ccccc3)C(C)C)[nH]c(=O)c2C#N)cc1	32883008	NJXUYUIWMMHOCC-OAQYLSRUSA-N	448.548	3.923	30	40	IHEB	
N#Cc1ccc(Cl)cc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408538256	ZPUXKNUGPZVWIU-AWEZNQCLSA-N	445.660	3.576	30	40	IHEB	
COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCc1ccc(C(=O)O)cc1	408966334	LQHAWSHCHWISJQ-DHRITJCHSA-N	430.416	3.603	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OC	1531303312	MMGSSWCHGUVKKI-SRZZPIQSSA-N	445.273	3.911	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C	816143	BCXXITKLCFHEPT-UQIDSAAFSA-N	441.524	3.650	30	40	IHEB	
CN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1ccc(F)c(Cl)c1	12416997	HMFHAARPJVWTPI-GALDBLJUSA-N	436.852	3.977	30	40	IHEB	
CCc1cccc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c1	13001934	IBMGGEQGHXUVLO-UHFFFAOYSA-N	429.542	3.517	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\S(=O)(=O)c1ccccc1	13843050	VONQXQIQEGLANZ-HGRLKPHYSA-N	427.551	3.600	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)cc1	19634030	FRSIDGJIMUSBHC-ONTRVFCTSA-N	441.524	3.652	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2	19804948	HHOZRFFOHFQWQF-BXKMTCNYSA-N	447.487	3.959	30	40	IHEB	
COC(=O)c1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(Br)c1	31809700	WODPUSCSCRFOAU-UHFFFAOYSA-N	435.299	3.675	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1	34902868	JJODYIVJJCBWJV-BHUMEAIXSA-N	425.525	3.950	30	40	IHEB	
COc1ccc(OC)c(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)c1	35288604	BCJFTLGQQPAKRX-UHFFFAOYSA-N	439.493	3.872	30	40	IHEB	
Cc1nc(N2CCCN(Cc3ccc(C#N)cc3)CC2)c2cnn(-c3ccc(F)cc3)c2n1	48365886	WPLQFYRRQALZDG-UHFFFAOYSA-N	441.514	3.847	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1C	102713966	GAMNJDUIVKWXCQ-MRJHHRETSA-N	434.448	3.935	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1	102880008	WQGHMMXXUYJSLD-HHMRMRSTSA-N	427.884	3.732	30	40	IHEB	
C#CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCC)cc2)C1=O	408898841	MVNYIVULIQYCSP-RGEXLXHISA-N	438.867	3.807	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OCCC	409064963	JQPHFWCJBBOXOR-CPNJWEJPSA-N	436.464	3.585	30	40	IHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	864445	SDYAYMNXLHAUMU-GCJKJVERSA-N	437.492	3.770	30	40	IHEB	
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1	2781366	GPVZUTOTNJMJTH-UHFFFAOYSA-N	439.266	3.632	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)n(C[C@H]2CCCO2)c1C	9578677	ZYHGWVCHUPIDNK-QGZVFWFLSA-N	436.541	3.672	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	16700817	KOHGUYPCBSBIBW-HXUWFJFHSA-N	440.452	3.608	30	40	IHEB	
C=CCOc1ccccc1/C=c1/sc2nc(-c3ccc(Br)cc3)nn2c1=O	16732394	ZZCPAUZYRMGCJI-SFQUDFHCSA-N	440.322	3.693	30	40	IHEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1	18198433	YNOWFHDOHWLART-WAIKUNEKSA-N	432.480	3.720	30	40	IHEB	
C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1	22257428	AZTHPJHTHHLQJZ-UHFFFAOYSA-N	438.440	3.555	30	40	IHEB	
CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1C	408588876	KIAAKNLLNDBRPU-ZSTWFKNGSA-N	445.519	3.802	30	40	IHEB	
C#CCOc1c(Cl)cc(C[C@@H]2SC(=S)N(Cc3cccnc3)C2=O)cc1OC	409149491	HVMMHAISBDDIQO-KRWDZBQOSA-N	432.954	3.727	30	40	IHEB	
CC(C)=CCC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@](C)(O)[C@H]2O[C@H]2C(=O)C(CO)=CC1	1772591228	MRONODIEWDCJKX-WIGBTLJFSA-N	432.557	3.583	30	40	IHEB	
COc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1	1354795	FICGSEFVNZTIGC-UHFFFAOYSA-N	434.521	3.682	30	40	IHEB	
CSCC[C@H](C(=O)[C@H](C#N)c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O	3329630	JJBLBINLDWSIGL-DOTOQJQBSA-N	435.530	3.890	30	40	IHEB	
O=C(Nc1ccccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccn1	8690230	UWDURURHKJZKGV-UHFFFAOYSA-N	442.266	3.595	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc([N+](=O)[O-])cc1	9271417	FWTBFNZNURRRLQ-JBCNATCCSA-N	449.463	3.714	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	9350103	UAUVWDZQOUFCER-HXUWFJFHSA-N	440.452	3.607	30	40	IHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)oc2c1	9409825	RQHOFDJSMZSCCQ-UHFFFAOYSA-N	432.520	3.948	30	40	IHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)C1CCCCC1	9451623	JWRXGQLYYRVUMQ-XZHYIPMRSA-N	426.991	3.517	30	40	IHEB	
CC(C)c1nnc(NC(=O)[C@H](C)Sc2nc(O)c(C#N)c(-c3ccccc3)n2)s1	10060491	QAWAABMNYWCKRT-NSHDSACASA-N	426.527	3.815	30	40	IHEB	
C=CCNC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	18229965	ZQUWMGLBLODDJD-XIGIHCPSSA-N	434.495	3.999	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20057762	CVAOQPDBAPIYHI-QFIPXVFZSA-N	438.524	3.622	30	40	IHEB	
C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(c2ncccc2C#N)CC1	40033500	OJEIYHOYVWRRKH-AWEZNQCLSA-N	428.418	3.905	30	40	IHEB	
N#Cc1ccc(N(C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C2CC2)cc1	89821443	WFYHGSLQTDSUPS-SAPNQHFASA-N	435.549	3.766	30	40	IHEB	
N#Cc1ccc([C@@H]2[C@@H](Oc3ccc(F)cc3Br)C(=O)N2C[C@H]2CCCO2)cc1	105779975	SHYOBVQJOSTMBB-NSISKUIASA-N	445.288	3.970	30	40	IHEB	
CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	220748544	DQLKYOLJTIVOCD-GOSISDBHSA-N	435.933	3.598	30	40	IHEB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1	222614378	BFYFUKCFCIWXRQ-UHFFFAOYSA-N	441.553	3.730	30	40	IHEB	
CCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	226058901	CEQLUQMFNLUMDU-UHFFFAOYSA-N	426.325	3.709	30	40	IHEB	
COc1ccc(N=C2S/C(=C\c3ccc(O[C@@H](C)C(=O)O)c(OC)c3)C(=O)N2C)cc1	252619630	LRLKXDRTPVRNAY-BAMJPWAZSA-N	442.493	3.790	30	40	IHEB	
CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1C#N	408638531	RMIKWCYZDYNFJV-UHFFFAOYSA-N	437.525	3.508	30	40	IHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2C#N)cc1	409127460	CSXRCHNMQRGSLK-NRFANRHFSA-N	430.460	3.601	30	40	IHEB	
COCc1c(Br)c(C)n(CC(=O)Nc2cc(Cl)ccc2C)c(=O)c1C#N	409371607	ITKGJQQLNOPSDP-UHFFFAOYSA-N	438.709	3.538	30	40	IHEB	
N#Cc1ccc(CN(Cc2ccc(C#N)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	3343174	OQQLMVFHPNUUDI-UHFFFAOYSA-N	445.500	3.592	30	40	IHEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1	6878720	UAXSEFILZLZRBV-WSDLNYQXSA-N	426.868	3.557	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)O)cc1	9086377	HYBHZVVAGQSFHE-IBGZPJMESA-N	429.856	3.792	30	40	IHEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	9487084	ZZYWQFAJLMKJLL-RXUIDFICSA-N	444.578	3.523	30	40	IHEB	
COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)n1	9509765	LURMZMLYPDOYRU-UHFFFAOYSA-N	444.860	3.644	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1Cl	12416269	LOIHRKARDAMNRC-IBGZPJMESA-N	432.904	3.862	30	40	IHEB	
N#Cc1ccccc1CS(=O)(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2	14190330	VCQGYMQJKYDNTO-UHFFFAOYSA-N	426.519	3.928	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CCCCO2)C1	19015755	IRPBGYCBPBJVMF-SHQCIBLASA-N	447.579	3.771	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCCN(C)C)c1	102752268	IXHZBAVCVOEAMV-HOGKFDNTSA-N	433.508	3.550	30	40	IHEB	
C[C@@H]1CN(C(=O)/C=C/c2ccccc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	105083714	DALKXFNNMNBFSY-SAJMVKIDSA-N	429.567	3.602	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)C(=O)NC1=S	408903083	OWDYXEPHXJKCEM-MHWRWJLKSA-N	429.929	3.569	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC#N	409284020	RZWZOUMUPAIPTL-UHFFFAOYSA-N	441.285	3.515	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2Cl)cc1	8984897	FFHKUVNCKXGDMN-OAQYLSRUSA-N	440.927	3.559	30	40	IHEB	
C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCO)cc1OC	11915300	QOZLQNZONGKHJA-QFIPXVFZSA-N	435.476	3.602	30	40	IHEB	
C=CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OC	19913924	KEMKORTWXUUKMS-UHFFFAOYSA-N	437.492	3.758	30	40	IHEB	
C[C@@H](NC(=O)CO/N=C(\N)c1cccc(Cn2cnc3ccccc32)c1)c1ccc(F)cc1	58151976	QOULGUCRAZIFEO-QGZVFWFLSA-N	445.498	3.738	30	40	IHEB	
CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@H]1c1ccc(O)cc1	66091528	TXMVULZQCHCRCP-OAQYLSRUSA-N	425.481	3.796	30	40	IHEB	
C=CCc1cc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc(OC)c1OC	72393175	DPRSFPIYIINCCV-OAQYLSRUSA-N	446.551	3.957	30	40	IHEB	
N#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)CCC(=O)c2cccs2)CC1	95406724	YRJVLEJFNAYODX-KRWDZBQOSA-N	446.370	3.883	30	40	IHEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(F)cc1	100914911	DUKLYTACAROTGN-TYPHKJRUSA-N	448.450	3.823	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1	102486843	APGWUQLVRKYAGT-UYAGBXLBSA-N	427.884	3.949	30	40	IHEB	
CCn1ncc(-c2cc(C(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)c1C	252485742	HCOSKRQGHQODFT-HCGXMYGOSA-N	428.369	3.811	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)[C@H]2C[C@H]2C)CCO1	253592604	XFZLZBBHEHJTSB-LZECLLPCSA-N	436.527	3.591	30	40	IHEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(C)cc3Br)C(=O)NC2=S)cc1	408755755	MTHWEGJUACZKDV-YVJZOELXSA-N	430.327	3.832	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(CC)cc1	409341347	BFIMYSVKLVAHJO-UHFFFAOYSA-N	435.553	3.687	30	40	IHEB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1	10337592	BTYMXTNNJJMJBM-UHFFFAOYSA-N	443.594	3.846	30	40	IHEB	
C=CCN(C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O)c1nc(-c2ccccc2)cs1	14723625	CKJDTMBYLPKYBQ-HJPURHCSSA-N	438.553	3.830	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3)ccc2O1	15934793	GZKWNXNTDIWVOX-HXOBKFHXSA-N	443.503	3.875	30	40	IHEB	
COc1cc(OC)c([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)cc1OC	18197969	QDKACZAUWGQPFS-GTJPDFRWSA-N	438.509	3.781	30	40	IHEB	
N#Cc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(Cl)cc3s2)cc1	22998487	VLXNTQNBEGKNPW-UHFFFAOYSA-N	426.929	3.800	30	40	IHEB	
CC(C)c1ccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCCC4)c(C#N)c32)cc1	25702764	VLNRIGWCPYJYKK-UHFFFAOYSA-N	427.512	3.610	30	40	IHEB	
CN(C)CCN(Cc1cccc(C#N)c1)C(=O)Nc1cccc(Cl)c1N1CCOCC1	78714350	UXLZNBXVHNXRPG-UHFFFAOYSA-N	441.963	3.644	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101300945	DPCALUONFOQXND-OOADYSHXSA-N	426.991	3.912	30	40	IHEB	
C=CCN(c1ccc(C(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1)S(C)(=O)=O	218392304	FUBBBYPOOGNTFO-FQEVSTJZSA-N	444.553	3.679	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCc2cccc(CN3CCCCC3)c2)cc1)S(C)(=O)=O	224662175	WTSKLBGEUXQVMC-UHFFFAOYSA-N	441.597	3.555	30	40	IHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Cl)c1	409281045	MWTAZLPGIBUNCF-UHFFFAOYSA-N	431.677	3.905	30	40	IHEB	
Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3ccc(C(=O)O)cc3)CC2)n1	585294946	LRTUWGFYNASSRW-UHFFFAOYSA-N	428.496	3.873	30	40	IHEB	
C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2	2237611	YIBPHKJUNRJGRB-UHFFFAOYSA-N	428.539	3.618	30	40	IHEB	
COc1cccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1	2658109	NYUDFJZYQZIGGG-QHCPKHFHSA-N	436.537	3.541	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC)nnc1-c1cc2c(s1)CC[C@@H](CC)C2	9944507	MXASTEDJTPCFIW-QWHCGFSZSA-N	433.603	3.644	30	40	IHEB	
COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)cc(OC)c1OC	13568537	BOLDKMSZXOZZNR-PBHICJAKSA-N	425.456	3.856	30	40	IHEB	
CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C	13956007	YBIKUXGGSADHCW-FQEVSTJZSA-N	433.537	3.789	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2ccn(C)n2)C1	19290900	XFWKSFULCSOYKU-MHZLTWQESA-N	442.563	3.854	30	40	IHEB	
C(=C1/CCC(/C=N/N2CCN(c3ccccn3)CC2)=C1N1CCOCC1)\c1ccccc1	34871617	TZECJAGSVQFBTH-OPBFXPICSA-N	429.568	3.653	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1Cl	102514695	KLIJEYKCWKFUBR-YDJIHCHBSA-N	446.906	3.861	30	40	IHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)oc12	102737445	WKEGYVXLAADTTR-YDJIHCHBSA-N	447.447	3.743	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1Cl	102880150	WDJJCUZZBHDBHV-NHFXJNLRSA-N	446.906	3.861	30	40	IHEB	
C[C@H]1CC[C@H]2[C@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103550689	ONGHYEJNIVIJGS-JRQZEWPCSA-N	445.003	3.987	30	40	IHEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218064309	RSCHRVIRICTKQC-LVCYWYKZSA-N	435.929	3.742	30	40	IHEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC	409243159	ZHMJQDTUOOGGRF-RVDMUPIBSA-N	440.315	3.543	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccc(I)cc2)cc1	827928	RWOFMAZEASLSQX-INIZCTEOSA-N	433.245	3.808	30	40	IHEB	
COc1ccc2cc(C#N)c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1	1354762	MMFPLHSLLHZKFP-UHFFFAOYSA-N	436.512	3.695	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nnc1-c1ccncc1	8753267	VLIXKQPJRVGHRR-OAHLLOKOSA-N	433.537	3.799	30	40	IHEB	
COc1ccc(-c2csc3ncnc(OCC(=O)N[C@](C)(C#N)C4CC4)c23)cc1OC	9170633	CSANBXHJXGESCZ-JOCHJYFZSA-N	438.509	3.563	30	40	IHEB	
COc1cc2c(cc1OC)/C(=C/C(=O)c1cc(F)c(-n3ccnc3)c(F)c1F)NCC2	9541510	KUJUEMRKZCZARB-YBEGLDIGSA-N	429.398	3.676	30	40	IHEB	
COc1cccc(N2C[C@@H](C(=O)Nc3ncc(Cc4ccc(C#N)cc4)s3)CC2=O)c1	12851364	YKCFBOVKANFRQF-KRWDZBQOSA-N	432.505	3.606	30	40	IHEB	
C=CCn1c(SC[C@H]2CN=C(c3ccccc3)O2)nnc1[C@@H]1COc2ccccc2O1	13008746	BAWCWTLNMWKCKE-XLIONFOSSA-N	434.521	3.914	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccncc1	13127469	VKGYGXXIPRKYHV-GAJHUEQPSA-N	449.551	3.715	30	40	IHEB	aggregator
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2C[C@@H]2CCCO2)cc1	18037563	WMEVSMOTXCGVSV-OKQURARYSA-N	439.537	3.835	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(O)cc2)cc1OC	18197094	SNWQMLMSNYJCKE-XOBRGWDASA-N	433.464	3.796	30	40	IHEB	
C=CCN1CCN(C(=O)c2cc[nH]n2)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19015255	CBBAPZHHOURTSO-FQEVSTJZSA-N	432.499	3.545	30	40	IHEB	
N#Cc1ccc(Cl)c(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1	95410211	MWLRQZJYGKLERY-UHFFFAOYSA-N	449.824	3.523	30	40	IHEB	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl	100231152	GFXHOXSPAONPJO-UFBYTTHASA-N	436.851	3.685	30	40	IHEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302370	MUEVMJYSRMGBDE-WHFQQUSYSA-N	446.569	3.793	30	40	IHEB	
N#CC1(NC(=O)COC(=O)CC23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)CCCCC1	102418934	XKSPTTHMAWMYGQ-MVYVIFSASA-N	437.378	3.996	30	40	IHEB	
COCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc12	2256258	CLVYRAMIOWZVHE-RWPZCVJISA-N	444.539	3.939	30	40	IHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(Cl)c4)n(CC(C)C)c3nc12	8914379	RXVUMJPLMDPHQW-SGWCAAJKSA-N	445.910	3.880	30	40	IHEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C	32508477	PKKGOHXQSNKSMX-QZDOXPCSSA-N	437.631	3.633	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccncc1	102486644	JSAGJRRYEXBUMK-HOGKFDNTSA-N	438.524	3.883	30	40	IHEB	
CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OCC)c2)C(=O)N1CC	408931158	HUNKGBBGLGYWKL-MNWMAMHBSA-N	440.949	3.993	30	40	IHEB	
COc1cccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1	409069853	XYZOSSBJAMPHEJ-ZMOGYAJESA-N	435.440	3.770	30	40	IHEB	
C=CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409275500	JURYOBCEMUVIFI-UHFFFAOYSA-N	428.286	3.923	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1c(F)cccc1Cl	816131	LCDCXQRBGZMGFG-XAILHKCVSA-N	435.879	3.655	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C	921985	PMFDKDQKMBDGBV-OAQYLSRUSA-N	426.488	3.673	30	40	IHEB	
COC(=O)C1=C(N)N(c2ccccc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1	8809782	VLPJAOHEZHEEKB-HXUWFJFHSA-N	449.463	3.558	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1OC	9185644	ATOISKIURNCVIY-FQEVSTJZSA-N	438.411	3.922	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1F	13845536	VFILIKZDYFQEIO-UHFFFAOYSA-N	428.489	3.922	30	40	IHEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2)cc(OC)c1OC	18190792	XEAWTGAOONSKNR-NYHFZMIOSA-N	432.480	3.720	30	40	IHEB	
C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	218488551	CCMABDOKIUFNCF-LBPRGKRZSA-N	426.325	3.853	30	40	IHEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccc(Br)cc1Cl	408534096	LGLHMBRNQIYCST-PCVQNBPASA-N	438.709	3.688	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1O	408771096	DEILVVUTSQNYLY-GZTJUZNOSA-N	426.856	3.839	30	40	IHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OC(C)=O	409287981	BKVWHNPKASWDNP-UHFFFAOYSA-N	444.285	3.674	30	40	IHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1cccc(F)c1	409354765	AUEQMSZYBBRSBW-UHFFFAOYSA-N	449.438	3.720	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2C)n(Cc2cccs2)c1C	8901578	APYDDQLTXXDOSH-UHFFFAOYSA-N	426.571	3.823	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)c1	9184953	OUHZHLLVRZLNNP-NRFANRHFSA-N	435.455	3.699	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2	9290048	CWWFKHCYOVEPFK-CQSZACIVSA-N	438.509	3.988	30	40	IHEB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2C#N)cc1	13134556	AHSPSNBXEUJGHR-UHFFFAOYSA-N	435.505	3.791	30	40	IHEB	
C=CCN(C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1nc2c(s1)CCCC2	15968776	BGCIIWOJOTYHBG-UHFFFAOYSA-N	428.514	3.600	30	40	IHEB	
COc1cc2c(cc1OC)[C@H](c1cc(OC)c(O)c([N+](=O)[O-])c1)C1=C(CCCC1=O)N2	18196923	WYBVLXKKFILJJI-FQEVSTJZSA-N	426.425	3.891	30	40	IHEB	
CCOc1ccc(NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OCC	40033597	STWSQCXEIFUBNZ-UHFFFAOYSA-N	436.556	3.502	30	40	IHEB	
Cc1ccc(C)c(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1	59415266	KYEMKRFJBAWDNL-UDAYZQTFSA-N	438.612	3.952	30	40	IHEB	biogenic
C#CCOc1ccc2ccccc2c1/C=C1\NC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O	3659380	XPMZEHWAVTYCNF-JCMHNJIXSA-N	439.471	3.692	30	40	IHEB	
C#CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)cc1OCC	6600541	RSYCLDRYLVHZHU-HSZRJFAPSA-N	433.508	3.981	30	40	IHEB	
O=C1/C(=C\NCc2ccc3c(c2)OCO3)S(=O)(=O)N(Cc2ccccc2)c2ccccc21	20558929	WBXIMFBCAYEODK-OEAKJJBVSA-N	448.500	3.579	30	40	IHEB	
N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=O)Nc2ccc(F)cc2)CC1)OCO3	35292154	LULUFIRULWMJTB-UHFFFAOYSA-N	433.443	3.718	30	40	IHEB	
COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1	36372499	XFHHLAYRNWHIMH-SDNWHVSQSA-N	427.526	3.598	30	40	IHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1	97969685	HCIZYSPOFJUKLY-OAQYLSRUSA-N	435.480	3.934	30	40	IHEB	
O=C1/C(=N/Nc2ccccc2[N+](=O)[O-])C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	100005959	IZBCTDWCCPKPPK-BSYVCWPDSA-N	430.380	3.722	30	40	IHEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccccc2F)C(C#N)(C#N)[C@H]1c1ccc(C)cc1	100914878	IEEUZSVOEVZJAU-ACRUOGEOSA-N	448.450	3.823	30	40	IHEB	
C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(Cl)c2)cc2cc(Cl)ccc21	408605395	KALGSNOIVWZJKE-UHFFFAOYSA-N	445.306	3.881	30	40	IHEB	
CCc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408742431	QXEIGICONUBVJS-XYHOIZSOSA-N	430.327	3.778	30	40	IHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-]	409284219	UNHQPEZQCSUXSY-UHFFFAOYSA-N	445.273	3.953	30	40	IHEB	
COC(=O)[C@](NC(=O)c1ccc(Cl)cc1)(C1=C(O)CC(C)(C)CC1=O)C(F)(F)F	4391210	SWBGCBRJKPFWEU-GOSISDBHSA-N	433.810	3.745	30	40	IHEB	
Fc1ccc(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1	8984242	XPKYOWPYLDRPOB-YDZHTSKRSA-N	427.871	3.690	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9428738	QQQKFWQUEGIPBZ-DFPJYHPSSA-N	446.547	3.695	30	40	IHEB	
C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN(C)C)c1	16752559	GUYKIKWAUHJQEX-JOCHJYFZSA-N	436.483	3.994	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc([N+](=O)[O-])cc1	20171268	DWUOPYLISZIGOV-GOSISDBHSA-N	429.498	3.576	30	40	IHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20192419	FTGIDVOQTWCKSO-JOCHJYFZSA-N	438.524	3.624	30	40	IHEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2	61997611	GLPQCIJXHCDCDM-IRXCLELFSA-N	445.003	3.989	30	40	IHEB	biogenic
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc(OC)c1OC	409125782	KJTDEUINKVMGMQ-LDADJPATSA-N	436.533	3.880	30	40	IHEB	
N#Cc1c(/C=C\c2ccc(Br)cc2)c(C(=O)O)nn(-c2ccc(F)cc2)c1=O	409205083	LCLOYAKYXJVGHG-KMKOMSMNSA-N	440.228	3.874	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c(OC)c1	6177266	NNMYVNOKKPKWFA-FATZIPQQSA-N	433.508	3.951	30	40	IHEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(F)(F)F)cc1	6232501	XYJGNRXZZMAXEL-MRXNPFEDSA-N	439.430	3.822	30	40	IHEB	
CC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O	9425604	HAQONTJNJHWJSC-GIUUDRRCSA-N	427.526	3.957	30	40	IHEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)C)cc2)cc1	32503517	HUZQKMHKCTVMSD-DGACYOFESA-N	442.606	3.963	30	40	IHEB	
C[C@@H](OC(=O)c1[nH]nc(-c2ccccc2)c1Br)C(=O)Nc1cccc(C#N)c1	84069970	VJNDMWQKGYBDMV-GFCCVEGCSA-N	439.269	3.895	30	40	IHEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1	220046530	PPMPYGCBIOTOBI-UHFFFAOYSA-N	428.432	3.675	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)s1	223087586	IILZQQCOSLVZBG-UHFFFAOYSA-N	446.579	3.894	30	40	IHEB	
N#C[C@]1(CO)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	252516668	VWOLALLKIHMQSE-ZACQAIPSSA-N	426.719	3.544	30	40	IHEB	
Cc1ccc(S(=O)(=O)O[C@H](C)CC[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1	1666426	SNJPXWHJRLGQKM-QZTJIDSGSA-N	426.556	3.971	30	40	IHEB	
Cc1ccc(C(=O)[C@H]2C(c3ccccc3OCC#N)=NO[C@]23C(=O)Nc2ccccc23)cc1	9129924	YATTZYRYRHPMLV-GJZUVCINSA-N	437.455	3.978	30	40	IHEB	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1	9971837	ORXVTBJXXOEWDD-HSZRJFAPSA-N	444.491	3.905	30	40	IHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	13127686	GGEWYUXMAVCFLA-JOCHJYFZSA-N	438.499	3.921	30	40	IHEB	
Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(C)c(Cl)c2)NCCc2c[nH]cn2)n1	14729887	BFHIJAMKAVURBG-UHFFFAOYSA-N	442.980	3.776	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1	20171266	DWUOPYLISZIGOV-SFHVURJKSA-N	429.498	3.576	30	40	IHEB	
O=C(/C(=C(\S)NCc1ccco1)[n+]1cccc(CO)c1)c1ccc(Br)cc1	20888030	LRGRNIHZSIVGRG-UHFFFAOYSA-O	446.346	3.551	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)N2CCCCCC2)nnc1[C@H]1COc2ccccc2O1	21603087	PBCICYHUOGECBU-VQIMIIECSA-N	428.558	3.860	30	40	IHEB	
COc1cccc([C@H](C)N(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)c2cnn(C)c2)c1	48308820	CAIZEAGFMRKOQS-SFHVURJKSA-N	444.539	3.706	30	40	IHEB	
O=C(CO/N=C/c1cccc(OCc2ccncc2)c1)Nc1ccc2c(c1)OCCCO2	58202334	ULHKMFSOJSIBID-CVKSISIWSA-N	433.464	3.811	30	40	IHEB	
Cn1cc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c2cc(F)ccc21	585293817	MJQVVRFZZNPMFL-QHCPKHFHSA-N	427.487	4.455	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(OC)c(OC)c1	984361	QMAGJLZBLKEHOK-FQEVSTJZSA-N	435.476	3.844	30	40	IHEB	
CCCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc12	2253878	YNLXWJZMBHEERU-JFLMPSFJSA-N	430.512	3.978	30	40	IHEB	
N#Cc1c(Nc2nc3ccccc3nc2N2CCC(C(N)=O)CC2)sc2c1CCCC2	2319231	DEAUXBUDVRGUAX-UHFFFAOYSA-N	432.553	3.887	30	40	IHEB	
Cc1cccc2c1[nH]c1nc(N/N=C/c3cc(I)ccc3O)nnc12	8384596	CMKLSJNEXVNPGC-UFWORHAWSA-N	444.236	3.571	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1	9137523	KYIFZTYDCSPMLB-MUBRZRMLSA-N	447.473	3.645	30	40	IHEB	
N#Cc1ccc(F)c(COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	11223720	ODWSZSYSFDWQMJ-UHFFFAOYSA-N	430.501	3.548	30	40	IHEB	
C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@H](C)COC	11478551	NSFWTAXQAWLDNY-MRXNPFEDSA-N	438.619	3.851	30	40	IHEB	
C=C(C)CN1CCN([C@@H](C(=O)O)c2cn(Cc3ccccc3)c3cc(C(=O)O)ccc23)CC1	36359569	SXJANFRLHIJOEQ-XMMPIXPASA-N	447.535	3.707	30	40	IHEB	
C#CCOc1ccc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1OCC	57760523	SFHMEWJVAMIJOD-NRFANRHFSA-N	444.535	3.622	30	40	IHEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(O)c3)ccc2O1	102679037	NIOJASFNNPBCKZ-PNHZJWGWSA-N	442.471	3.733	30	40	IHEB	
CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCC(=O)Nc1cccc(C)c1	409339907	MRWCHQASRWHKAY-JJFYIABZSA-N	443.550	3.605	30	40	IHEB	
Cc1nc2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1	2223397	TYGMOGNCOVVJOQ-AWQFTUOYSA-N	426.230	3.739	30	40	IHEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1	8899076	VRFVAKXWDRJNOO-NRFANRHFSA-N	433.464	3.710	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9271338	FHURLQXWHBITDZ-HXUWFJFHSA-N	434.404	3.975	30	40	IHEB	
COc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1cccc(S(=O)(=O)N(C)C)c1	9467521	CMUXSICNXREXMA-DQRAZIAOSA-N	447.582	3.521	30	40	IHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)c1	13732060	WUZFGOKHFGHUTR-INIZCTEOSA-N	443.506	3.708	30	40	IHEB	
C=CCn1c(SC[C@@H](O)COc2cccc(Br)c2)nnc1-c1ccncc1	14200895	QCECTRCKEYDBFD-INIZCTEOSA-N	447.358	3.821	30	40	IHEB	
COc1ccc(-c2nc3c(/N=N/c4ccc5c(c4)OCO5)c(N)nn3c(N)c2C#N)cc1	17173069	PKMPYFHNBLXRTR-CYYJNZCTSA-N	428.412	3.585	30	40	IHEB	
CC(=O)OC1=C(C[C@H](C)OC(C)=O)C(=O)C(O)=C2C1=CC=C1C(C)=C(C)C(=O)C[C@@]12C	68564883	RHDSELCKJRQNRB-BUBHHJDNSA-N	426.465	3.722	30	40	IHEB	biogenic
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1	102542671	GWSRKDBLDLIWTQ-HOGKFDNTSA-N	430.460	3.721	30	40	IHEB	
CCOC(=O)[C@@H]1/C(=C\O)C(=O)c2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1	104352680	OSEHBKAFOZEZCG-UQZWHMKLSA-N	442.464	3.670	30	40	IHEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccccc1	105757221	OMZIQZWGOZWUKD-XUKXGFMLSA-N	439.537	3.886	30	40	IHEB	
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccs1	2264128	KYECYYWJDNJNON-YDZHTSKRSA-N	433.518	3.943	30	40	IHEB	
C=CCN(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1ccccc1C(F)(F)F	3454111	OIOWBVLTBPFQKK-UHFFFAOYSA-N	446.878	3.852	30	40	IHEB	
COc1ccc(CNC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CC(C)C)C2=O)cc1	4957317	HEOABEGMXNPADH-ZPKJPUMHSA-N	425.554	3.989	30	40	IHEB	
CNc1nc(N/N=C/c2ccc(O)c(OC)c2)nc(Nc2cccc(C(F)(F)F)c2)n1	6136074	UMGOPBSZFYQBGC-YSURURNPSA-N	433.394	3.836	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC)cc1	6621166	AJAWYQHGMORABC-OAQYLSRUSA-N	425.481	3.709	30	40	IHEB	
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3ccco3)c(=O)n21	8425860	MANTVZJKFXTYTI-CEMPLAKHSA-N	444.512	3.579	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F	9328263	YAKNXASRALSZPS-OAHLLOKOSA-N	449.511	3.941	30	40	IHEB	
CCCCn1/c(=N/C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9454768	COKBAADDIDEOLT-SGWCAAJKSA-N	429.455	3.510	30	40	IHEB	
CCC(=O)C1=C(c2ccc(Br)cc2)N(C(=O)CC)n2c(CC)nnc2S1	9712825	XTFNCQBIZRGQQH-UHFFFAOYSA-N	435.347	3.931	30	40	IHEB	
COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccco2)C3)c(OC)c1OC	12321661	XGFQSSPXBYORQZ-ZMZPIMSZSA-N	438.440	3.668	30	40	IHEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccccc3Cl)n2)n(Cc2ccco2)c1C	12684111	SMCVATFXFYDQEP-UHFFFAOYSA-N	435.875	3.564	30	40	IHEB	
Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1CNCCCc1n[nH]c(N)c1C#N	12690723	XYTKZKAJZUAGKA-UHFFFAOYSA-N	432.359	3.754	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)[C@@H]2CCCO2)C1	19212506	OIYIQPASJXLOMH-IGKIAQTJSA-N	432.564	3.904	30	40	IHEB	
COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3sc(C)c(C)c3C#N)CC2)c1	40129061	VLAWICWVCHEOJB-UHFFFAOYSA-N	427.526	3.745	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	102881463	VCJSSBYGXPPOJB-MRJHHRETSA-N	445.431	3.620	30	40	IHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	102897496	LEOJRFHSCMXASP-HOGKFDNTSA-N	438.524	3.554	30	40	IHEB	
C=CCN(c1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)cc1)S(C)(=O)=O	218391668	YWIPOWCOIMQBKL-HXUWFJFHSA-N	428.554	3.979	30	40	IHEB	
CCc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1	409379577	XXRFBJJNFJVXRV-OEAKJJBVSA-N	431.330	4.000	30	40	IHEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)O	1531382632	CPOIHOAJZUIMNK-CVKSISIWSA-N	443.459	3.808	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21	8958710	LNZSWKMMGLRFTK-UHFFFAOYSA-N	440.496	3.902	30	40	IHEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1F	9331674	PTEBZMTYPSNBPC-LJQANCHMSA-N	432.517	3.814	30	40	IHEB	
Cc1csc([C@@H](C#N)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)n1	12688621	JYXQRKXUPQAUFF-AWEZNQCLSA-N	433.946	3.781	30	40	IHEB	
Cc1cc(N2CCN(CC(=O)N(CCC#N)c3ccc(C)c(C)c3)CC2)nc(C(C)C)n1	12743971	UZVQBBCVNDKNCA-UHFFFAOYSA-N	434.588	3.594	30	40	IHEB	
CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@@H]1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O	13400022	NXFGKGXCQVROSM-GIVPXCGWSA-N	443.532	3.866	30	40	IHEB	
C=CCc1cc(OC)ccc1OC[C@H](O)CN1CCN(c2cc(Cl)ccc2C)CC1	19901742	AZDGVFOEIHSGGO-OAQYLSRUSA-N	430.976	3.947	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1OC	19938578	BKXSALSVHQFMNZ-JOCHJYFZSA-N	438.524	3.542	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1cc(=O)n2ccc(C)cc2n1	23845214	SDMBERKCUXGBOH-UHFFFAOYSA-N	449.536	3.660	30	40	IHEB	
CCN/C(=N\Cc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	100074324	MBLRGJZEPDZPRE-GOSISDBHSA-N	445.928	3.600	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cccc(Br)c1	102883198	WBWHEVSYFGHFLO-SELCWUDQSA-N	430.298	3.826	30	40	IHEB	
C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2	104683050	JUKNEPYHUASMDX-ATVHPVEESA-N	442.471	3.909	30	40	IHEB	
N#C[C@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	218236278	QMQGLPPCEQPVHH-YQQAZPJKSA-N	440.702	3.637	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)[C@@H]1C[C@H]31	222307932	HRXVNXHYKQYBQN-VTFLHKJESA-N	437.839	3.895	30	40	IHEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NCc4ccccc4)cs3)n2)C1	585293606	JQSXUWCIPHPTKV-GOSISDBHSA-N	432.553	3.915	30	40	IHEB	
CCOc1c(Br)cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)cc1OC	959423	SWHKLLHJTNXLDO-MRXNPFEDSA-N	448.321	3.501	30	40	IHEB	
COC[C@H](C)n1c(C)cc(C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1C	3352031	QTPXSMNONQEYAM-LKUPDRCFSA-N	440.496	3.663	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@]2(NC(=O)c1ccco1)C(F)(F)F	3624269	BPNRASYUCWLFEO-QFIPXVFZSA-N	446.425	3.996	30	40	IHEB	
CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)c1ccc(C#N)cc1	9426821	GLNSALNGMJNQBM-UHFFFAOYSA-N	433.537	3.943	30	40	IHEB	
O=C(O)C[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(c2ccccc2)C1=O	12376745	TUYSAMYDJRRLGP-CTFZSEFBSA-N	432.299	3.762	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1	19923264	DXHODCNZCWMKAN-JOCHJYFZSA-N	438.524	3.624	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1	20149652	BCUKCVAZCHWNGO-IBGZPJMESA-N	443.569	3.689	30	40	IHEB	
COCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)S/C1=N\c1ccc(OC)cc1	100361359	SEPVBPZYJVDDTR-QVWDUBLBSA-N	428.466	3.640	30	40	IHEB	
Cc1ccc(S(=O)(=O)/N=C2/C=C(C3C(=O)CC(C)(C)CC3=O)C(=O)c3ccccc32)cc1	100496577	UZDYRCLWJQOHSM-QOMWVZHYSA-N	449.528	3.870	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccncc1	102488503	QUJKJPPNVBDXRQ-MOBKVPTQSA-N	437.540	3.632	30	40	IHEB	
CCCCOC(=O)c1ccc(/N=C\[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1	408765843	YIBHKSKRXCHUKH-QCYAWUEASA-N	437.521	3.718	30	40	IHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1Cl	408808129	FCRYWDPGDUZONK-OQLLNIDSSA-N	429.259	3.980	30	40	IHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1	409086124	YNTKMYYJHFEOPR-UVROCMRSSA-N	443.459	3.561	30	40	IHEB	
CC(C)(C)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409340866	BDWYFRPYSHHMRQ-UHFFFAOYSA-N	430.848	3.971	30	40	IHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC	409355335	CVAMFJTWEOCADA-UHFFFAOYSA-N	432.274	3.544	30	40	IHEB	
COc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)c(OC)c1	1355001	FCJXBKGIJZOHNL-UHFFFAOYSA-N	437.477	3.626	30	40	IHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(OC)cc(OC)c1	2447140	BOQNWUWBFWMWSM-UHFFFAOYSA-N	440.525	3.791	30	40	IHEB	
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/C=C/c2ccccc2[N+](=O)[O-])C1=O	3396721	SLYRASLENAQPPW-NDYPUKROSA-N	430.367	3.662	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1	5045140	ZSLMLGHKHZHPGV-NRFANRHFSA-N	425.481	3.627	30	40	IHEB	
COc1ccc(Cl)cc1N1/C(=N/C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21	9446877	HIMZMMQCWTUDBM-AXHJYSETSA-N	442.990	3.530	30	40	IHEB	
C=CCOc1ccc(CN(C)Cc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)cc1	58176717	QMLNWVOQKUXHGZ-UHFFFAOYSA-N	442.585	3.503	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	101304092	ULISNTHYJUAYMO-LNQCCUSDSA-N	441.018	3.907	30	40	IHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)s1	102543897	UPCMLWBCNSLIHH-HVESIFNPSA-N	433.961	3.787	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1OC	102560399	MPIBGFCTDAWURD-MOBKVPTQSA-N	439.508	3.798	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)c(OC)c1	102743823	GVYFYOUYDMGVDW-MOBKVPTQSA-N	448.450	3.860	30	40	IHEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1	102875713	RRQTXOGHQAIERC-FPUHYBSFSA-N	442.855	3.849	30	40	IHEB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)c1	222687536	QBGZTNZYJVFWFD-UHFFFAOYSA-N	435.505	3.993	30	40	IHEB	
COC(=O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br	409089145	NGKCJCDSWUSDLH-QPJQQBGISA-N	432.196	3.861	30	40	IHEB	
COc1ccc(/C=N/N=C2\SCC(=O)N2Cc2ccc(OC)c(Br)c2)cc1	2271464	MPDGHIBYGUOWKA-QLBZYLJCSA-N	448.342	3.932	30	40	IHEB	
Cc1ccc2nc([C@@H](C#N)C(=O)c3nc(N4CCCCCC4)ncc3Cl)[nH]c(=O)c2c1	3186617	AWMFZPFXWLCSMJ-HNNXBMFYSA-N	436.903	3.545	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OC)c1	4019582	PSXZVRXTUAXLTB-IVZQSRNASA-N	437.492	3.633	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1	6445170	ZSNLPLWDZPKHME-FQEVSTJZSA-N	433.395	3.907	30	40	IHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)/C=C/c4ccccc4)n(CC(C)C)c3nc12	9424507	RTDDBRAMBAEPEC-BFHDZJHJSA-N	437.503	3.626	30	40	IHEB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)c1	9846171	HQIFTJRYODGYSF-NDENLUEZSA-N	426.432	3.658	30	40	IHEB	
C=CCN(CC=C)C(=O)Cn1c([C@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21	12062073	ZKRHTENMWJSFNM-IBGZPJMESA-N	444.535	3.766	30	40	IHEB	
COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)c(OC)c1OC	12321659	XGFQSSPXBYORQZ-VOJFVSQTSA-N	438.440	3.668	30	40	IHEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4OC)CC3)o2)cc1	12418712	GEESJOMLOJJFCI-FMIVXFBMSA-N	444.491	3.696	30	40	IHEB	
Cc1nc(NCc2cn(-c3ccc(Cl)cc3Cl)nn2)n(-c2ccc(C#N)cc2)n1	95945587	PRUOYFWCZMARFN-UHFFFAOYSA-N	425.283	3.947	30	40	IHEB	
CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC	409068896	KCFCLTWTSRZLFD-UHFFFAOYSA-N	439.508	3.982	30	40	IHEB	
CN1C(=O)/C(=C\C=C\c2ccccc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409153025	CJZOELFTCFMZAP-DNALEKNBSA-N	433.533	3.949	30	40	IHEB	
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)S/C1=N/c1ccc(F)cc1	409254224	WGGJWNFBSBTPJW-GQEMLDKXSA-N	432.389	3.972	30	40	IHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)O)c1	409302925	HHKYQMWTNNQEBX-UHFFFAOYSA-N	444.285	3.628	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@]2(NC(=O)c1ccccc1)C(F)(F)F	2389034	RJRGRPORLLEQDE-QFIPXVFZSA-N	446.425	3.996	30	40	IHEB	
COc1ccc(OC)c(NC(=O)CSc2nc(O)c(C#N)c(-c3ccc(C)cc3)n2)c1	9042090	NHLPSTBZHDEGCN-UHFFFAOYSA-N	436.493	3.777	30	40	IHEB	
N#Cc1c(SCC(=O)Nc2cc(Cl)ccc2Cl)sc2c(O)nc(=O)[nH]c12	13568738	LVEMIRKMAJSNQT-UHFFFAOYSA-N	427.294	3.599	30	40	IHEB	
O=C(O)c1ccc(N/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1	13574697	YSABHOOPZGMDPQ-GFMRDNFCSA-N	429.392	3.512	30	40	IHEB	
COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O	13880894	SAFOJKMWXHIUDH-PMFBMTDWSA-N	430.457	3.920	30	40	IHEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1Cl	15011393	SYVWUJOUGAJLFI-HYARGMPZSA-N	444.927	3.860	30	40	IHEB	
COc1cc(OC)c([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)cc1OC	18197973	QDKACZAUWGQPFS-QKVFXAPYSA-N	438.509	3.781	30	40	IHEB	
N#CCc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)cc1	22387410	RQOMTVNVMFKALA-UHFFFAOYSA-N	429.498	3.787	30	40	IHEB	
CCO/C(O)=N/c1nnc(SCC(=O)Nc2ccc(Br)c(C)c2)s1	32891702	BRTJTTGXDOUSNP-UHFFFAOYSA-N	431.337	3.922	30	40	IHEB	
CCOc1ccccc1NC(=S)NCCNc1nc2cc3c(cc2cc1C#N)OCO3	35311334	RVLNMJSSOYRNLC-UHFFFAOYSA-N	435.509	3.632	30	40	IHEB	
CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C=C(C)C[C@H]1c1ccccc1	100249759	JWUIDNDIALQFIG-UHCWLVCQSA-N	426.538	3.942	30	40	IHEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1	102565085	UEXLBCNLFQXHSK-JBCNATCCSA-N	447.447	3.876	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102880320	SLFVUFHSJLSPJI-YDJIHCHBSA-N	431.404	3.625	30	40	IHEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccccc1	408720189	ZEIWQBBYMRJWGU-GASWGQQISA-N	428.488	3.805	30	40	IHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1	409045921	JUMGDWRKGZQFOC-HJPLHKNASA-N	443.459	3.561	30	40	IHEB	
CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1NN=C(C(C)=O)C(C)=O	5946233	KHRVZEAXNFNKMU-UHFFFAOYSA-N	433.549	3.827	30	40	IHEB	
Cc1csc([C@H](C#N)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)n1	12688627	JYXQRKXUPQAUFF-CQSZACIVSA-N	433.946	3.781	30	40	IHEB	
Cc1cccc(/N=C2\NN=C(c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CS2)c1C	15404204	SXQQEKNZWIBKFJ-CQSZACIVSA-N	428.583	3.742	30	40	IHEB	
CC(C)N1CCC(CN(C)C(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CC1	19447802	OKCQUMPMVKKEJK-UHFFFAOYSA-N	441.579	3.860	30	40	IHEB	
CC(=O)c1cc(S(=O)(=O)Nc2ncccc2OCCCC#N)ccc1Br	95466406	PHBRMTHGKATLAB-UHFFFAOYSA-N	438.303	3.530	30	40	IHEB	
COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(OC)c([N+](=O)[O-])c3)C(=O)N2C)cc1	100298484	IWWWKCVBCUBGGE-QTFLQNGUSA-N	427.438	3.624	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1	409334225	WFBAAVYSORSVSX-UHFFFAOYSA-N	449.532	3.680	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(N(C)C)cc2)cc1	6135898	GUODENKHNCDNDS-HSZRJFAPSA-N	443.503	3.935	30	40	IHEB	
CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(nnc2-c2ccc(C)cc2)S1	8601818	KROMSQUFIJXHJH-UHFFFAOYSA-N	435.465	3.710	30	40	IHEB	aggregator
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9339641	CHLDUYZFWCLTOK-ZHHPLPSFSA-N	434.536	3.564	30	40	IHEB	
CCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S	9462081	VGFBKXAMTCMZSA-AQTBWJFISA-N	444.626	3.947	30	40	IHEB	
C[C@H](C#N)Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1	9469430	XZPLQZJRCVYEEG-MRXNPFEDSA-N	439.566	3.723	30	40	IHEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2cccc4ccccc24)[C@H](C#N)C(=O)N3)cc1	19961546	HKHLTMQFSFLZGB-PMACEKPBSA-N	437.459	3.899	30	40	IHEB	
N#Cc1ccc(CN2CCCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1	40033595	IFKORXKDEDDHKS-UHFFFAOYSA-N	432.446	3.603	30	40	IHEB	
C=CCN1CCN(C(=O)Cc2ccc(F)cc2)[C@@H](Cc2ccccc2-c2ccncc2)C1=O	72351350	PDVBRFRONGZQEO-VWLOTQADSA-N	443.522	3.898	30	40	IHEB	
CCOc1ccc(NC(=O)COC(=O)CO/N=C2\c3ccccc3[C@H]3C=CC=C[C@H]23)cc1	97995870	FDLKESGTDGEYTL-FOWCMLCZSA-N	432.476	3.827	30	40	IHEB	
C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	218488636	CCMABDOKIUFNCF-GFCCVEGCSA-N	426.325	3.853	30	40	IHEB	
CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)C(=O)N1CC	408929816	OMFYBEKKXWFKAX-PJWMCXKQSA-N	426.922	3.603	30	40	IHEB	
C#CCOc1ccc(Cl)cc1/C=C1\SC(NC(=O)CCC)=C(C(=O)OCC)C1=O	409077857	AMJFOILDDRFGEX-VBKFSLOCSA-N	433.913	3.700	30	40	IHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S1	409088769	GUFTVJBROHQWOT-DHDCSXOGSA-N	439.917	3.705	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccs1	4762207	NYELOHXUYPMYHA-WYAVIUHXSA-N	429.538	3.847	30	40	IHEB	
Cc1ccc(S(=O)(=O)N(/C(N)=N/c2nc(C)cc(C)n2)c2ccccc2Cl)cc1	6171059	UWNYHPMUDDWUSH-UHFFFAOYSA-N	429.933	3.897	30	40	IHEB	
CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	11913813	XWRRDZVZRWMSDY-LPHOPBHVSA-N	445.562	3.637	30	40	IHEB	
CCOCCC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc(OC)cc1	58356450	IDJLGMBSBIVFJP-UHFFFAOYSA-N	437.588	3.905	30	40	IHEB	
C=CCc1cc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc(OC)c1OC	72393025	XJLDUEANAYDHGL-OAQYLSRUSA-N	446.551	3.957	30	40	IHEB	
O=C(O)c1cc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl	100231149	GFXHOXSPAONPJO-NAZPSWEBSA-N	436.851	3.685	30	40	IHEB	
C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)c(Br)c1	224886809	QDBLNQGNTMIULY-UHFFFAOYSA-N	440.315	3.626	30	40	IHEB	
CCN1C(=O)C(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cc(Br)ccc21	252444331	DWMHDIYDSPJEDQ-UHFFFAOYSA-N	439.313	3.734	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)cc1OCC	409199652	CLZHGQRHQDTUPP-ZHTGWBIJSA-N	442.537	3.535	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc1OCC	409200107	GWTDQCJIEWHTDV-ZROIWOOFSA-N	427.931	3.678	30	40	IHEB	
C=CCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1	3104306	NOWVBQMOGQRYHO-UHFFFAOYSA-N	432.851	3.856	30	40	IHEB	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1	6177263	WCVSBSAAOLZBAL-FATZIPQQSA-N	433.508	3.951	30	40	IHEB	
Cc1ccc(C(=O)[C@H]2C(c3ccccc3OCC#N)=NO[C@@]23C(=O)Nc2ccccc23)cc1	9129925	YATTZYRYRHPMLV-ATIYNZHBSA-N	437.455	3.978	30	40	IHEB	
CC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O	9359114	HAQONTJNJHWJSC-SOXUWCDVSA-N	427.526	3.957	30	40	IHEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ncnn32)c(OC)c1OC	9450647	ACJHDSRBMKRDNF-VFNWGFHPSA-N	432.480	3.720	30	40	IHEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCc1ccc(F)cc1	12421155	FVDYIEPQNBTSJY-UHFFFAOYSA-N	426.473	3.749	30	40	IHEB	
N#CCCN(C(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1	15279551	RXIIHDJCXABJMQ-UHFFFAOYSA-N	430.386	3.545	30	40	IHEB	
C=CCN(C(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O)c1nc2c(s1)CCCC2	20008660	QLMFUQGAMIUYKQ-CQSZACIVSA-N	431.583	3.565	30	40	IHEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2cccc(Cl)c2)CC1	59409680	COBUSKWZMSWAPG-JWGCJKGUSA-N	445.003	3.989	30	40	IHEB	biogenic
COc1ccccc1[C@@H]1/C(=C(\O)c2cccc([N+](=O)[O-])c2)C(=O)C(=O)N1Cc1ccco1	102613291	KOOTWGACDJSDEU-YDJIHCHBSA-N	434.404	3.818	30	40	IHEB	
C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	220194759	JJUXXJGSDQCAGQ-CYBMUJFWSA-N	425.432	3.565	30	40	IHEB	
C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	220431659	GUCSNXQWWGVNRR-GFCCVEGCSA-N	426.325	3.853	30	40	IHEB	
C=CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O	408895216	CYXMJGIVXLQTMX-VBKFSLOCSA-N	441.281	3.989	30	40	IHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1	409144173	JXTYIKPXOOPTSS-CEDSOCQSSA-N	439.427	3.527	30	40	IHEB	
CCOc1cc(/C=N/n2c(N)c(C(=O)N[C@@H](C)CC)c3nc4ccccc4nc32)ccc1O	1278876	BCVWKKMVFBEUFT-JUCPORTRSA-N	446.511	3.682	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/C=C2/N(C)c3ccccc3C2(C)C)nc1	7785133	YYLUDAWHOZHWDE-WBRUJLFDSA-N	427.574	3.821	30	40	IHEB	
CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC#Cc3ccccc3)cc2)cc1	8705746	IILLYUNQPFSFQB-UHFFFAOYSA-N	434.517	3.668	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	8833785	PCGDQVXRJLQFFL-RORWIDQYSA-N	443.506	3.750	30	40	IHEB	
CC[C@@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O	9379742	ZPDGXCIMQQTTNE-SOXUWCDVSA-N	427.526	3.957	30	40	IHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)C1CCCCC1	9579522	YWZBRPZTAXFMNF-FXGXAGHBSA-N	430.954	3.661	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	13843699	PFONMEFPFCSMPO-GTFONSFASA-N	432.498	3.682	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(N(C)C)cc2)cc1OC	18200916	GLOLKAKEVAKXBQ-MZNJEOGPSA-N	445.523	3.777	30	40	IHEB	
C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc(OC)cc1OC	32611899	OADBHLGTXXXOIL-UHFFFAOYSA-N	438.553	3.865	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	100229343	HRXVNXHYKQYBQN-WEMFWSFBSA-N	437.839	3.895	30	40	IHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	408918331	JHZJNWWMBZFCGW-DXKXHECNSA-N	431.448	3.705	30	40	IHEB	
Cc1cc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)O)cc3)S2)cc([N+](=O)[O-])c1C	408992833	UQVOIGAOBBNVRI-IUXPMGMMSA-N	427.438	3.567	30	40	IHEB	
C=CCNC(=S)N/N=C/c1ccc(OCCOc2ccc(CC=C)cc2OC)cc1	4599559	GCWOXBBEDUZDCF-KOEQRZSOSA-N	425.554	3.866	30	40	IHEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC[C@H]2CCCO2)ccc1Cl	9128938	XOFVIEFNZSVTGJ-GOSISDBHSA-N	434.945	3.630	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SC)s2)cc1	9541010	MGNIYAGECNPHJL-HNNXBMFYSA-N	443.506	3.953	30	40	IHEB	
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1OC	14398320	RAWGYECCQRLKHT-UHFFFAOYSA-N	429.523	3.933	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1Cl	16742381	UWMJDQLBFCVKBF-IBGZPJMESA-N	431.872	3.669	30	40	IHEB	
C=CCN1CCN(C(=O)c2cn(C)cn2)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19290783	OWKROKGGYTXSKO-NRFANRHFSA-N	446.526	3.556	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cc(OC)ccc1OC	20264644	MJIIXAKEWBUJOH-NRFANRHFSA-N	442.512	3.607	30	40	IHEB	
C=CCn1c(SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)nnc1-c1ccco1	29550856	NCNDBMBRXZCLQP-UHFFFAOYSA-N	434.525	3.661	30	40	IHEB	
O=C(COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)N[C@H](C(=O)O)c1ccccc1	33549866	MKOMZJSNBAUGTQ-JCAJYURWSA-N	435.457	3.685	30	40	IHEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(F)cc1	102645989	ZEHYJJVBOMQJCZ-NHFXJNLRSA-N	433.395	3.751	30	40	IHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)cc1	222249817	XJZVAJBZILSCMI-PWWDQAIGSA-N	430.460	3.510	30	40	IHEB	
COc1cccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1OCC(=O)Nc1ccc(F)cc1	409070412	ZEOZGIMCASOYSL-WYMPLXKRSA-N	439.403	3.601	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC	409129639	VHRLYRGYPCFSTJ-PDGQHHTCSA-N	426.881	3.761	30	40	IHEB	
N#CCCN(C(=O)CN1CCC(C(=O)Nc2ccccc2O)CC1)c1cccc(Cl)c1	12767179	FAVDMQUSBVZHPR-UHFFFAOYSA-N	440.931	3.643	30	40	IHEB	
C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1sccc1C#N	16862378	NCNBTMUYFQLMPA-CYBMUJFWSA-N	445.928	3.696	30	40	IHEB	
COc1ccccc1N1CCN(/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)CC1	18119174	ZKWUASCHROPGOB-OCOZRVBESA-N	435.549	3.653	30	40	IHEB	
COc1cc(/C(N)=N/O[C@H](C)c2nc(Cc3ccc(F)cc3)no2)ccc1OC(F)F	79073207	PVBJODPKGGHCRF-LLVKDONJSA-N	436.390	3.808	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cccc(OCC)c21	100909712	GEVNFTNJOIFQBP-VHXPQNKSSA-N	435.505	3.682	30	40	IHEB	
O=C1C(=O)N(CCc2ccccc2)[C@H](c2cccnc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102884947	PVHDCQBCEAZJHH-ZHHPLPSFSA-N	442.471	3.517	30	40	IHEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2)cc1	226078495	UFGKLLWMTPHTQH-UHFFFAOYSA-N	433.533	3.891	30	40	IHEB	
C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O	408534742	ULFFNKKXKFISQH-GRSHGNNSSA-N	438.461	3.655	30	40	IHEB	
COc1ccc(-c2csc(C3=C(N)N(CCCc4ccccc4)CC3=O)n2)cc1OC	9050468	NENREYWYKPOSNK-UHFFFAOYSA-N	435.549	3.972	30	40	IHEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3c3ccccc23)cc1	9222697	JWJILEPVYSAFSE-UHFFFAOYSA-N	445.500	3.937	30	40	IHEB	
Cc1ccc(-n2c(SC[C@H](O)COc3ccc(C#N)cc3)nnc2N2CCCC2)cc1	10377566	LUEZYPDSMFFIEM-HXUWFJFHSA-N	435.553	3.580	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(Cc2ccncc2)CCO1	19016028	WKEYWKFFLMPDLM-VWLOTQADSA-N	433.577	3.926	30	40	IHEB	
CCOc1cc(C#N)cc(Br)c1OCC(=O)NCC1(c2ccccc2)CC1	32920824	NLPUKHNQJKNBDU-UHFFFAOYSA-N	429.314	3.946	30	40	IHEB	
Clc1cc2c(cc1/C=N\Nc1nc(N3CCCCC3)nc(N3CCCCC3)n1)OCO2	34888529	NRVVHLUUTHUHBV-QRVIBDJDSA-N	443.939	3.680	30	40	IHEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1	102548698	LHDNKMRQLHZVIW-QZKVPLAPSA-N	440.927	3.647	30	40	IHEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	102864011	MHEMLEWNMBLNMN-YDJIHCHBSA-N	438.436	3.662	30	40	IHEB	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc(N2CCOCC2)c(F)c1	218472883	QZBGJMQSZDJXFH-UHFFFAOYSA-N	436.512	3.502	30	40	IHEB	
COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S1	408863425	MRRNQPFUYYIIDW-CHHVJCJISA-N	435.845	3.863	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)NC1=S	408902390	IHBHQXMSTFCARN-LFIBNONCSA-N	442.924	3.740	30	40	IHEB	
O=C(Cn1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21)N1CCOCC1	408961290	MIELLKIWTDJAJP-FSJBWODESA-N	426.860	3.812	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1	409350626	SARUYXGEQBUVNA-UHFFFAOYSA-N	441.944	3.778	30	40	IHEB	
CCOc1cc(OCC)c(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409364155	VMELFWPXMKBTEZ-UHFFFAOYSA-N	432.274	3.544	30	40	IHEB	
C=CCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C(=O)NC1=S	1097390	QNTJWRPEJSSKNY-BKUYFWCQSA-N	440.528	3.682	30	40	IHEB	
C=CCN(CC=C)C(=O)COc1ncnc2scc(-c3ccc(OC)c(OC)c3)c12	2626045	ZVWZDMSQNDVBPX-UHFFFAOYSA-N	425.510	3.955	30	40	IHEB	
COc1cc2c(cc1OC)CN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)CC2	9477873	QIKGPADBLUOZQN-UHFFFAOYSA-N	448.523	3.632	30	40	IHEB	
N#Cc1cccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1	13561848	QTIVNSUYQITNKT-SANMLTNESA-N	449.562	3.699	30	40	IHEB	
O=C(C[C@H]1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O)Nc1ccc(Cl)cc1	16713070	BQPWARSAOAVUKD-TVSCDJBNSA-N	425.901	3.772	30	40	IHEB	
COC(=O)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1	17113604	NDSRJQYXYYZWNA-MRXNPFEDSA-N	425.510	3.622	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccccc2c1=O	17231579	JZOBWOQFFIRPJI-HNNXBMFYSA-N	433.533	3.855	30	40	IHEB	
C=CCNc1nc(SCC(N)=O)nc2nnc(-c3ccccc3)c(-c3ccccc3)c12	19897631	LDJBFTSHNPBCFI-UHFFFAOYSA-N	428.521	3.929	30	40	IHEB	
COc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1	100822369	BQUUTNOUIXDXTN-DAFNUICNSA-N	434.473	3.771	30	40	IHEB	
C=CCN1C(=O)[C@@H](CC(=O)NCCCCCC(=O)O)S/C1=N/c1ccc(Cl)cc1	101113263	NVYSVLMGIRKUKM-MLVIZHJXSA-N	437.949	3.609	30	40	IHEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	102502141	XYKYAEGUPKGAPG-NHFXJNLRSA-N	438.436	3.662	30	40	IHEB	
CCNC(=S)N/N=C\c1cc(C)n(-c2ccc(I)cc2)c1C	107720734	SNGVPEZILJQSRJ-GRSHGNNSSA-N	426.327	3.517	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	226668854	JEVSHMCMAQZPOA-HAHFZXGXSA-N	443.459	3.561	30	40	IHEB	
C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408566850	PNCQMBCQSMEGCO-JECRDHHXSA-N	449.507	3.705	30	40	IHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O	409280956	CGWMQRWOMYYYPT-UHFFFAOYSA-N	437.091	3.818	30	40	IHEB	
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CCCCC2	845124	FPEYDOQXHPOJBQ-UHFFFAOYSA-N	438.307	3.703	30	40	IHEB	
C#CCOc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1	2377770	CJYMFQIQJIZWMH-UHFFFAOYSA-N	430.489	3.700	30	40	IHEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C	13506223	ULTDJATXDLRXKS-JOCHJYFZSA-N	439.581	3.601	30	40	IHEB	
C=CCN(CC=C)C(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2	15183742	ZWVVQLQPFMXNQP-UHFFFAOYSA-N	449.580	3.553	30	40	IHEB	
COc1cc([N+](=O)[O-])cc(/C=N/CCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O	19849900	NKQOHIQCOZZWKW-ZVBGSRNCSA-N	428.323	3.767	30	40	IHEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)cc1C	20310062	SRRYNPWHHIJTMI-NRFANRHFSA-N	426.488	3.678	30	40	IHEB	
CCc1ccccc1O[C@@H]1C(=O)N(CC(C)(C)N2CCOCC2)[C@@H]1c1ccc(C#N)cc1	48235815	NBNPIRVBEMRIHP-RPWUZVMVSA-N	433.552	3.562	30	40	IHEB	
C#CCOc1ccccc1CN1CCN(c2c(F)cccc2[C@H](O)c2cccnc2)CC1	72340667	WUHQBFYIFXQFLQ-AREMUKBSSA-N	431.511	3.637	30	40	IHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)c1	101314084	RGNSXLUGIWGTIC-NHFXJNLRSA-N	426.538	3.686	30	40	IHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccs1	104177757	JHMNDMKNRDSPNX-WOOAAIBNSA-N	446.956	3.546	30	40	IHEB	
C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1	409062043	MIEYLZOACPGQCE-QNGOZBTKSA-N	436.533	3.961	30	40	IHEB	
O=C1CN(Cc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)N1/N=C/c1ccc([N+](=O)[O-])cc1	409184035	DVWDZGHBKYAVBC-RZZUAFPKSA-N	445.435	3.880	30	40	IHEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1cccc(Br)c1	8826248	GGAVHLXBUXTMJG-KGENOOAVSA-N	437.363	3.855	30	40	IHEB	
C=CCN1C(=O)N[C@@H](c2ccc(C(=O)OC)cc2)C(C(=O)Nc2ccccc2OC)=C1C	13114290	INBQSOLLROOTBP-NRFANRHFSA-N	435.480	3.647	30	40	IHEB	
Cc1ccc(/N=C(\N)NC2=N[C@H](CC(=O)Nc3cccc(Cl)c3Cl)C(O)=N2)cc1	22607493	IGMMVKNBZSVKOJ-CQSZACIVSA-N	433.299	3.561	30	40	IHEB	
Cc1cc(Br)ccc1NC(=O)CN(C)CCC(=O)Nc1sccc1C#N	25393381	UARQIMHNCSELIR-UHFFFAOYSA-N	435.347	3.590	30	40	IHEB	
CCc1nn2c(=O)cc(CNc3cccc(C#Cc4cccc(C(=O)OC)c4)c3)nc2s1	30588203	GJXBGVYAXSMYKX-UHFFFAOYSA-N	444.516	3.512	30	40	IHEB	
C=CCn1c(Cn2cnc3ccccc32)nnc1S[C@@H]1CCc2ccccc2NC1=O	31820772	DITGFULBDYTRJT-HXUWFJFHSA-N	430.537	3.908	30	40	IHEB	
C[C@@H](C#N)Oc1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1	58316829	PPGAJHZDMZCVRS-FQEVSTJZSA-N	439.515	3.994	30	40	IHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102727535	IMCOGKJYAOTPEL-YDJIHCHBSA-N	438.411	3.766	30	40	IHEB	
C=CCOc1c(CC=C)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OC	409009974	CTWGRPUURGFIQU-RAOBZKRQSA-N	431.510	3.976	30	40	IHEB	
CCN1C(=O)[C@H](Cc2cc(OC)c(OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1	409140561	JAKNOMFBVSEVTB-CWJYSFMFSA-N	430.526	3.915	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2sc(CC)cc2c1=O	3572763	YMZWHYDIXCCPFW-UHFFFAOYSA-N	441.534	3.512	30	40	IHEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3ccccc3C(N)=O)c(C)c2cc1Cl	9134989	CYNDMOZKPADFIB-UHFFFAOYSA-N	440.883	3.990	30	40	IHEB	
COc1ccc([C@H](C#N)N2CCN(C(=O)CN(C)Cc3ccc4ccccc4c3)CC2)cc1	10025492	MJKPCPLCFVPSFV-SANMLTNESA-N	442.563	3.689	30	40	IHEB	
O=C(O)COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1	12636840	KTHMAMSAKVXBGB-VGOFMYFVSA-N	443.521	3.611	30	40	IHEB	
COC(=O)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1	14361380	VVGQHCXHSVQTOP-LFYBBSHMSA-N	427.522	3.790	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccs1	19972605	SFCKSZJGULZOQB-FQEVSTJZSA-N	428.554	3.985	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	102535658	QHQKHTXYZWHJEZ-MRJHHRETSA-N	437.496	3.667	30	40	IHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)c1	106361202	CRJYRHAZWRGJTN-KERPPPICSA-N	430.460	3.654	30	40	IHEB	
COC(=O)c1cc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)ccc1Cl	164513443	IDRNAMBVMCDDSA-DHRITJCHSA-N	439.899	3.691	30	40	IHEB	
CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225670435	OXMDFFYZRRIECO-DPLHUUCSSA-N	443.565	3.960	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1	408616089	VRJKPHKIDHMCMM-CQSZACIVSA-N	431.414	3.613	30	40	IHEB	
CCOC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1	1531383616	OIYQAZVTQNVRBP-WGOQTCKBSA-N	427.460	3.888	30	40	IHEB	
O=C(C(=CNC(=S)N[C@@H]1C(=O)Nc2ccccc21)C(=O)c1ccccc1)c1ccccc1	5855645	MWLIBWMRKZKGIM-NRFANRHFSA-N	441.512	3.794	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1)c1cc2ccccc2o1	9008458	YMEBUZPXCKYMQM-NRFANRHFSA-N	428.448	3.693	30	40	IHEB	
COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(-c4ccccn4)c3ncn2n1	9060599	AIUXXMWWQAFLPL-RPPGKUMJSA-N	427.468	3.639	30	40	IHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccccc2F)cc1	11914457	BCAJUWVGHZEQJT-OAQYLSRUSA-N	427.472	3.821	30	40	IHEB	
O=S(=O)(NCC#Cc1ccccc1)c1cc(Br)ccc1Br	12882832	QOZPCHWCVKVTPP-UHFFFAOYSA-N	429.133	3.542	30	40	IHEB	
Cc1cc2nc(C/C(=N/O)c3ccncc3)c(C/C(=N\O)c3ccncc3)nc2cc1C	17142303	KDQHIKAXLQVUFZ-GOLAWLNDSA-N	426.480	3.879	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2cnccn2)C1	19015834	CYAWWLWOHMURMF-MHZLTWQESA-N	440.547	3.911	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	19805276	VXMVFCSTOHVOMA-FQEVSTJZSA-N	444.484	3.779	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1OCC	20290760	MSCOYWXOQYBMAO-JOCHJYFZSA-N	438.524	3.624	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)nc2cc(Cl)ccc2c1=O	32911040	OOZKRQHBICCCIS-CYBMUJFWSA-N	448.976	3.875	30	40	IHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc(F)c1	34771198	KQHGNNAUFMGKNP-UHFFFAOYSA-N	428.489	3.922	30	40	IHEB	
Cc1sc2ncnc(Sc3ccccc3C(=O)OCC(=O)N(C)CCC#N)c2c1C	36654586	RGHAYXNQDLQMQZ-UHFFFAOYSA-N	440.550	3.988	30	40	IHEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(SC)cc1	224995634	MSHBOROWGCJPKW-UHFFFAOYSA-N	437.539	3.594	30	40	IHEB	
CC(=O)O[C@@]1(C(C)=O)C[C@H](O)[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C	306146432	HRANPRDGABOKNQ-ZSOOXVPASA-N	432.944	3.578	30	40	IHEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OCC	408912817	SFCNGSWABPYANC-DEDYPNTBSA-N	448.450	3.631	30	40	IHEB	
C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@H]2OC(=O)[C@@](C)(OC(=O)/C(C)=C/C)[C@H]12	8878420	SRYAYZOSNMNVNQ-LLABFZGOSA-N	442.508	3.540	30	40	IHEB	biogenic
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354147	LAVGSSHCOMIADB-OYHNWAKOSA-N	437.492	3.633	30	40	IHEB	
COc1cc(-c2c(C#N)c(N)nc3c2CN(Cc2ccccc2)CC3)cc(OC)c1OC	18222898	FVQPZAVWMSXMEQ-UHFFFAOYSA-N	430.508	3.787	30	40	IHEB	
C=CCn1c(S)nc2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCCO4)ccc2c1=O	32742121	PPFBDBSFXWZJNF-CQSZACIVSA-N	437.521	3.524	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(O)c1	100102488	ULNYXWPHIJJYHQ-QKKBWIMNSA-N	425.506	3.997	30	40	IHEB	
C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(OC)c(Br)c2)c1	223730031	QKXCABOPNDIDKZ-UHFFFAOYSA-N	426.332	3.843	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1	409006317	IXMAWULGJCYLJM-HKWRFOASSA-N	447.512	3.869	30	40	IHEB	
O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	409096045	JLJHJNLGOQGMNT-JJFYIABZSA-N	439.350	3.804	30	40	IHEB	
CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OCC(N)=O)C2=C1CC(C)(C)CC2=O	409219954	WUZMHNQOPAEOOB-UHFFFAOYSA-N	436.552	3.866	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1OC	2449503	MGDSPVIADKMTTF-UHFFFAOYSA-N	438.509	3.657	30	40	IHEB	
COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)c2nc3ccccc3[nH]2)cc1OC	6162704	NUNRMEHAEVHLPY-XDHOZWIPSA-N	428.448	3.629	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	9380371	FJVMUJPTPLWSEP-AUUYWEPGSA-N	429.494	3.523	30	40	IHEB	
N#Cc1ccc(CN2CCN(C(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)CC2)cc1	14043572	MACXAAWBCQJPNZ-UHFFFAOYSA-N	443.526	3.720	30	40	IHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc1O	18198765	GINUDJRDGTWBOR-FQEVSTJZSA-N	435.509	3.702	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1	19928829	URNAGMHVIXJDLH-OAQYLSRUSA-N	426.488	3.673	30	40	IHEB	
COc1ccc(-c2nc(SCC(=O)N[C@H]3CCCc4ccccc43)[nH]c(=O)c2C#N)cc1	30587712	VTLDJEOTVKIHJG-FQEVSTJZSA-N	446.532	3.603	30	40	IHEB	
CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cn3ccccc3c2C#N)c1	32898772	NCXSMGNUPDTWTE-UHFFFAOYSA-N	431.901	3.508	30	40	IHEB	
O=c1c2ccccc2nc(SC/C(O)=N/c2ncn[nH]2)n1Cc1ccccc1Cl	33175300	QHVDMUMQIZERNH-UHFFFAOYSA-N	426.889	3.597	30	40	IHEB	
Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cc(Br)ccc1O	408541568	DFRDZCNQQNKOHV-UHFFFAOYSA-N	444.314	3.553	30	40	IHEB	
Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c(C#N)cc1C(=O)Nc1ccccc1	8749001	SYZBLBVVNQTJGI-UHFFFAOYSA-N	446.488	3.974	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Br)cc2)o1	8987714	ODQMTNJSUWMWRC-INIZCTEOSA-N	440.253	3.923	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CCCCC3)o2)cc1	9640464	LBUZWJVFJUYFJW-UHFFFAOYSA-N	430.530	3.732	30	40	IHEB	
COc1cccc(C[C@H]2S/C(=N\N=C\c3ccc(OC(C)C)c(OC)c3)NC2=O)c1	12042390	RTXYDYYGONLNLJ-VMHRPQTGSA-N	427.526	3.655	30	40	IHEB	
N#Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1Cl	22414558	WLWKKHVKBXNPIK-CQSZACIVSA-N	438.336	3.904	30	40	IHEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639408	QZODXSALRSCZEM-LMKXMRAZSA-N	440.896	3.760	30	40	IHEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O	408802012	XVJYBROBQAHRHA-MHWRWJLKSA-N	429.259	3.980	30	40	IHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1	409086125	YNTKMYYJHFEOPR-XEKLLHGHSA-N	443.459	3.561	30	40	IHEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(C)cc1	13507912	KHBZYTPLQFJYCO-QHCPKHFHSA-N	437.540	3.523	30	40	IHEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\C=C\c1ccccc1OC)C2=O	13654798	SAVBEKSNAVPYJG-JMESJSMXSA-N	439.508	3.668	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	15880060	VQZRULHHMFSWGP-PGRDOPGGSA-N	435.476	3.524	30	40	IHEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(OC(C)C)c1	102379295	VMRSRMYPNVEGLJ-HOGKFDNTSA-N	446.507	3.831	30	40	IHEB	
C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OCC	409135871	RIZQCPRYUKZIOZ-MDWZMJQESA-N	442.287	3.534	30	40	IHEB	
COc1ccccc1NC(=O)C(=Cc1cc(C#N)n(C)c1C)C(=O)Nc1ccccc1OC	3306358	KPCROAUQGQJFCQ-UHFFFAOYSA-N	444.491	3.883	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cc(CC)ccc3OC)ccc21	9167246	FSZVUOKDYMYOBD-UHFFFAOYSA-N	444.553	3.996	30	40	IHEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)c1	9234651	XRUDIGILMXURTH-MOBKVPTQSA-N	440.515	3.988	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1	9240299	DBGRHOOERYYDRB-NHFXJNLRSA-N	426.538	3.686	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)c3ccc(F)c(F)c3)nnc12	9364304	OFIITIXDLZVRIR-LBPRGKRZSA-N	426.448	3.872	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2	9425237	PZEFZUQOYGGHSL-QFIPXVFZSA-N	428.444	3.631	30	40	IHEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	9487086	ZZYWQFAJLMKJLL-JGNZBCPXSA-N	444.578	3.523	30	40	IHEB	
Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1cccc(C#N)c1	12695441	NBWDJWPZBYTPSD-AWEZNQCLSA-N	429.318	3.527	30	40	IHEB	
C/C(=N\Nc1cc(-n2nc(C)cc2C)ncn1)c1ccc(I)cc1	13563101	IUBURKBFHNYZDK-FYJGNVAPSA-N	432.269	3.720	30	40	IHEB	
Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4F)CC3)o2)cc1	21799554	GNTDWGUGLSYROV-ZHACJKMWSA-N	446.482	3.892	30	40	IHEB	
Cc1cc(-c2csc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)n2)c(C)s1	24927961	GZPCNFBRKJSKRM-UHFFFAOYSA-N	446.579	3.933	30	40	IHEB	
C=CCOc1c(Br)cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc1OC	96193448	NJKJUPMBBXWACH-UHFFFAOYSA-N	449.305	3.677	30	40	IHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1ccc(OC)cc1	100951229	SRQSEQBQWUEVTE-KRWDZBQOSA-N	427.526	3.841	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(OC)c1	102736451	SNJXNRWZUUSVEJ-HOGKFDNTSA-N	448.450	3.860	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1	409335229	ZNILOCSDNPJTLC-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCS/C1=N\Cc1ccccc1	2627814	XCYZGKCKWQFYNX-FCQUAONHSA-N	443.594	3.606	30	40	IHEB	
NC(=O)c1cncc(C#CC2(NC(=O)CCc3nc4ccccc4s3)CCCCC2)c1	12224582	HKASJGGUBWTWDL-UHFFFAOYSA-N	432.549	3.594	30	40	IHEB	
CCN/C(=N\c1ccc(C(=O)OC)cc1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O	12411856	YXBXHHRXRBVRAS-KRWDZBQOSA-N	445.928	3.789	30	40	IHEB	
COc1ccccc1N1C(=O)/C(=N/Nc2ccccc2)C(=O)N(c2ccccc2)C1=S	16973676	WBYLCRBIAYLLAG-LKUDQCMESA-N	430.489	3.828	30	40	IHEB	
CC(C)(C)c1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)Nc2ccc(C#N)cc2)cc1	65565450	KJURYQILFKNPAO-LJQANCHMSA-N	429.567	3.558	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101301054	CZDYLJDXGCWRDW-LNQCCUSDSA-N	434.970	3.574	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)cc1F	102742053	IIJVUBULLBAJCG-JBCNATCCSA-N	436.414	3.990	30	40	IHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	108015352	BFEHIKIMALONIU-UHFFFAOYSA-N	439.497	3.991	30	40	IHEB	
N#CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1	226062362	JNHHSUNVPUUEJY-UHFFFAOYSA-N	437.496	3.721	30	40	IHEB	
CCOCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N/c1ccccc1	408928802	KBJFWTFVHIYRKG-UVOXWLTBSA-N	426.494	3.791	30	40	IHEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)c(Br)c1O	409071707	HZASOIUHTUWXCI-UBKPWBPPSA-N	446.055	3.675	30	40	IHEB	
O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccc(Br)cc2)C2=C1CCCC2=O	409218954	YXNVHLTXDYLMAI-UHFFFAOYSA-N	430.298	3.947	30	40	IHEB	
C#CCOc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC	409408036	WONNGCVLOHRTDO-UHFFFAOYSA-N	439.471	3.975	30	40	IHEB	
CNc1nc(N/N=C/c2ccc3c(c2)OCO3)nc(Nc2cccc(C(F)(F)F)c2)n1	6136081	GLSIERASAIHFSD-PGGKNCGUSA-N	431.378	3.850	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2	8740931	QDMGEZXPMPJJMV-JOCHJYFZSA-N	446.434	3.770	30	40	IHEB	
C=CCN1C(=O)NC(=O)/C(=C/c2cc(C)n(-c3ccccc3Br)c2C)C1=O	9310541	WFALQIDNDLVOOW-PTNGSMBKSA-N	428.286	3.504	30	40	IHEB	
C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1nc2ccccc2s1	12781020	GLPWSBWIYDSHQN-UHFFFAOYSA-N	441.578	3.916	30	40	IHEB	
COc1ccccc1[C@@H]1C(C(=O)c2cc(Cl)ccc2O)=C(O)C(=O)N1CCCN(C)C	20309220	GVLRBZOIRRUWAL-HXUWFJFHSA-N	444.915	3.584	30	40	IHEB	
O=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)NCc1ccc(Cl)cc1	20818828	VRRSDOKEUHDKLB-MDZDMXLPSA-N	440.805	3.870	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1c(F)cccc1Cl	33936365	LCDCXQRBGZMGFG-CYKIYJRWSA-N	435.879	3.655	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)cc1	35898362	FRSIDGJIMUSBHC-RFVSGWPVSA-N	441.524	3.652	30	40	IHEB	
CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	57061434	YETMNQIAQNCMMF-FQEVSTJZSA-N	429.524	3.511	30	40	IHEB	
N#Cc1cc(NC(=O)c2cnc(Cc3ccc(F)cc3)s2)ccc1N1CCC(O)CC1	78947257	ANLYPTYKAOKUIR-UHFFFAOYSA-N	436.512	3.958	30	40	IHEB	
N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	96346555	SEHURMBCXDCBHO-UXHICEINSA-N	428.492	3.868	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	101304088	ULISNTHYJUAYMO-QNWGQDPCSA-N	441.018	3.907	30	40	IHEB	
CN1C(=O)C(=Cc2c(OCc3ccccc3C#N)ccc3ccccc23)C(=O)N(C)C1=S	408961001	KWORFEBIOZRNDL-UHFFFAOYSA-N	441.512	3.889	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c(OC)c1	13724881	IYKPUJHPQQLMOZ-QFIPXVFZSA-N	447.491	3.569	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccccc1F	9179085	SCDZZCDUWQMRIW-GHNGSUTGSA-N	431.533	3.663	30	40	IHEB	
CC(C)Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nnc1-c1ccco1	9439690	UZHJDHXRMGHXMY-UHFFFAOYSA-N	426.458	3.705	30	40	IHEB	
CNC(=O)C[C@H]1S/C(=N/c2ccc(F)cc2F)N(CC2(c3ccccc3)CC2)C1=O	97029933	LBOWOHFXDBYVHT-QXOGVRMXSA-N	429.492	3.764	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2CC)cc1	85959531	UNQKEXLTIULWQJ-LWVPEANGSA-N	425.510	3.844	30	40	IHEB	
COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1OCC#N	409125427	AFXJAALKPGBMKY-BOPFTXTBSA-N	427.869	3.651	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1F	409348910	QUQPDGADAXARBX-UHFFFAOYSA-N	434.383	3.611	30	40	IHEB	
COc1ccc(/C=C/C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc1OC	20111947	WYNCIRMCPKRBFJ-FZMUQLTDSA-N	425.481	3.643	30	40	IHEB	biogenic
Cc1ccc(C(=O)[C@H]2[C@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)cc1	12447572	ZKCIZRUNBYAAHG-MZLPPYGWSA-N	434.499	3.636	30	40	IHEB	
CCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)sc2c1	22998468	YVBIMOKKSAFUAN-UHFFFAOYSA-N	436.537	3.546	30	40	IHEB	
CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCCOC	104183068	PVNBLSABPYLRRK-MOBKVPTQSA-N	439.508	3.861	30	40	IHEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1C	20310030	LVDRGEDKZHMXIJ-NRFANRHFSA-N	426.488	3.678	30	40	IHEB	
Cc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)c(C)c1	12925313	MEYJHFASKJNQNA-JXMROGBWSA-N	427.522	3.685	30	40	IHEB	
CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC	20264563	XVENGLWISXVCEO-FQEVSTJZSA-N	444.553	3.685	30	40	IHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3)oc12	102494103	RTEYTTGQQNWVMQ-MRJHHRETSA-N	434.492	3.815	30	40	IHEB	
COc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C(=O)NC1=S	409173216	NQBJQYMPHITYSD-SFQUDFHCSA-N	429.457	3.658	30	40	IHEB	
COc1ccc(-c2nc3c(cnn3-c3ccccc3)c(/N=C/N(C)C)c2S(C)(=O)=O)cc1	618257126	RTVOPRJORSNHST-BUVRLJJBSA-N	449.536	3.721	30	40	IHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC	1531385242	TZPMAGCDURXANZ-ZVHZXABRSA-N	430.420	3.871	30	40	IHEB	
CCOC(=O)N[C@@](Nc1sc2c(c1C#N)CCCCC2)(C(=O)OCC)C(F)(F)F	3671791	HZLZDJCCAHCOFB-KRWDZBQOSA-N	433.452	3.868	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)cc1	4763826	UIDDXYTVTPXDPS-LLSQANQASA-N	431.916	3.905	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	9374872	LJIRYUFNSCCBSG-JBCNATCCSA-N	437.496	3.667	30	40	IHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1	9437157	PZGYSYLSHVZRCI-QFIPXVFZSA-N	438.524	3.567	30	40	IHEB	
COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2)cc(OC)c1OC	13568535	BOLDKMSZXOZZNR-RHSMWYFYSA-N	425.456	3.856	30	40	IHEB	
Cc1ccc(Nc2nc(N/N=C/c3cc(Cl)ccc3O)nc(N3CCOCC3)n2)cc1	15133351	BHSCLEZCJBZDNA-YDZHTSKRSA-N	439.907	3.565	30	40	IHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1ccc(F)cc1	20309373	PFKRVWMXTNLBDG-NRFANRHFSA-N	434.467	3.824	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1cccs1	20310258	RLPAWTVALNFNGK-FQEVSTJZSA-N	444.553	3.773	30	40	IHEB	
CC/N=C1\S/C(=C/c2cc(Br)ccc2OCC(=O)OCC)C(=O)N1CC	100224233	FVUIMGZNMJZUEN-GOIJELEESA-N	441.347	3.703	30	40	IHEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312990	FUZIEIXDMPXEOZ-SBONIWPVSA-N	428.579	3.538	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nnc(SC)s2)c1	102575940	HWEKCCPRFIEBFX-IBOXJLQUSA-N	439.518	3.895	30	40	IHEB	
CCCn1/c(=N\C(=O)c2ccc(C)c(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919256	ZQLKKNQQBHPPCC-SLMZUGIISA-N	425.492	3.597	30	40	IHEB	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl	169305625	GFXHOXSPAONPJO-MDIRYMGTSA-N	436.851	3.685	30	40	IHEB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)c1	225920563	GQIWDRPULYHRFN-LJQANCHMSA-N	437.565	3.898	30	40	IHEB	
Cc1cc(C)cc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408743742	XUSFUXMXWLJWIG-PPAWOMOGSA-N	430.327	3.832	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(O)c1	718057	ULNYXWPHIJJYHQ-LHSJRXKWSA-N	425.506	3.997	30	40	IHEB	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(C)cc1	6155983	RKESRCWCHIRRQB-IFMALSPDSA-N	427.522	3.686	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(O)cc2)c1	8022829	OTMXHQFQLNOBAB-OAQYLSRUSA-N	425.481	3.794	30	40	IHEB	
Cc1ccc(-c2nc(SCCCN3C(=O)c4ccccc4C3=O)nc(O)c2C#N)cc1	9042115	XNWITPUPYOBGMM-UHFFFAOYSA-N	430.489	3.808	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)cc1	9042757	LMSGXXXSZRUWLJ-MRJHHRETSA-N	440.927	3.888	30	40	IHEB	
N#CCCN(C(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	9283380	IEQCYWFCTUMIEP-RUDMXATFSA-N	426.856	3.614	30	40	IHEB	
Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c2Cl)cc1	9666096	XFYQRPUJTOWKIG-BREAQWACSA-N	442.947	3.813	30	40	IHEB	
C[C@H]1Cc2cc(C3=NN/C(=N\c4ccc(Cl)cc4)SC3)ccc2N1S(C)(=O)=O	12797678	KQWHBKTVLJVVFI-LBPRGKRZSA-N	434.974	3.779	30	40	IHEB	
C=CCN1CCN(C(=O)c2c[nH]nc2C)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	19582425	NVUGUUSDTYHXQH-HXUWFJFHSA-N	434.565	3.776	30	40	IHEB	
C#CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cc1	408632443	IWFPHWOZPRTVBR-GRSHGNNSSA-N	437.477	3.719	30	40	IHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(O)c3)C[C@H]1C)C2=O	524729890	NHCVTTGGRACUPE-XFNZEKPQSA-N	429.856	3.982	30	40	IHEB	biogenic
O=C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)c1ccc2c(c1)OCO2	2130901	GOEYBOXQMRNKKW-UYOCIXKTSA-N	430.368	3.979	30	40	IHEB	biogenic
Cc1cccc(N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)c1	8677618	MNSYURHWSREJOF-IBGZPJMESA-N	436.533	3.572	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	9187534	DBLBXGQHUZWWIB-NPWLIUPYSA-N	448.997	3.570	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(OC)c2OC)c1	9242345	HGLSHLFWZMAUEZ-OAQYLSRUSA-N	446.459	3.890	30	40	IHEB	
C=CCN(CC=C)C(=O)Cn1c([C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21	12062187	NUZNUHLVEOJESN-FQEVSTJZSA-N	446.526	3.892	30	40	IHEB	
COc1cc(CN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)C2CC2)ccc1OC(F)F	12895757	SFSGNGMDKMQVGW-UHFFFAOYSA-N	445.466	3.597	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc3c(c2)OCO3)c1	85412726	BONOOJHOOPLSID-QFIPXVFZSA-N	444.443	3.597	30	40	IHEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc1	102374346	CSFGWLSBDAMEPS-YDJIHCHBSA-N	428.554	3.909	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccnc1	103978694	MDBCOTRITFPCBE-HOGKFDNTSA-N	438.524	3.883	30	40	IHEB	
COc1cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)ccc1OCC(=O)OC(C)C	408605244	XTROMTXNXVSXFT-BHGWPJFGSA-N	427.526	3.697	30	40	IHEB	
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O	408805603	HEVZRJOCLHJNCH-QGOAFFKASA-N	426.856	3.970	30	40	IHEB	
C#CCOc1ccc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OC	409119714	SSBULSFAAUIPNI-OAQYLSRUSA-N	433.460	3.773	30	40	IHEB	
CCOc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCOC)ccc1O	4541049	ZDJIDBNHTBWLAM-OAQYLSRUSA-N	425.481	3.632	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1	9044689	PAWBCJVYVQQKKE-JOCHJYFZSA-N	438.524	3.622	30	40	IHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1OC	9045882	ODBLUHZDBNWKBA-NHFXJNLRSA-N	444.553	3.529	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2ccc(Cl)cc2c1=O	9091930	CXKHEFPIKWCKHT-UHFFFAOYSA-N	445.928	3.984	30	40	IHEB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1	9445362	BJNLQSASMVCHLX-CQSZACIVSA-N	429.567	3.924	30	40	IHEB	
COc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1	10021551	GJIXIPUKAQVJIN-DQRAZIAOSA-N	447.582	3.521	30	40	IHEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)N(C)Cc1ccc(SC)cc1	12793384	AOFNMSKCFSEYGX-DEOSSOPVSA-N	435.549	3.532	30	40	IHEB	
COc1ccc(N2CCN(C(=O)CSc3nc4ccc(C)cc4cc3C#N)CC2)cc1	13503467	RBHFFTSRTPOWAG-UHFFFAOYSA-N	432.549	3.864	30	40	IHEB	
N#Cc1c(NC(=O)CSc2nc(N)c(C#N)c(C3CC3)c2C#N)sc2c1CCCC2	13577376	NYUAUCZTWANHQW-UHFFFAOYSA-N	434.550	3.827	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC	15013087	WYTMDRCDVSEXSK-BOPFTXTBSA-N	438.867	3.726	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(Cc2ccccn2)CCO1	19016019	DFCSDZQNVNOOJT-RUZDIDTESA-N	433.577	3.926	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccs1	24334291	VQHGKSUXXBYJLE-QVKFZJNVSA-N	440.565	3.992	30	40	IHEB	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]12C	77269893	RXVCRWOAAHYCJZ-HQNWYFPVSA-N	440.536	3.847	30	40	IHEB	in-vitro
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)c1	102856933	MRLUBGSTZBMPHD-JBCNATCCSA-N	435.455	3.543	30	40	IHEB	
COCC/N=c1/scc(-c2ccc(Br)cc2)n1/N=C/c1ccc(O)cc1O	103458281	VESNIAJGWXLQDW-GBMPFIQJSA-N	448.342	3.820	30	40	IHEB	
COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(OCC#N)cc3)C(=O)O)n[nH]2)c1	408634946	YEWOYPGMGBPXPA-NVMNQCDNSA-N	438.465	3.609	30	40	IHEB	
CCOC(=O)COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC	408931891	RRVWKLCDBIHOQV-ZVHZXABRSA-N	432.904	3.878	30	40	IHEB	
CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc2c(c1)OCO2	959804	OOSBQAYFWDPXFF-INIZCTEOSA-N	425.510	3.811	30	40	IHEB	
COc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1	10218691	FFKHZJPIDDHDCH-CQSZACIVSA-N	432.567	3.946	30	40	IHEB	
COc1cc2c(cc1OC)CN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@@H]31)CC2	12885202	RVNNKVFSKICXBT-ZUDIGSLISA-N	441.568	3.589	30	40	IHEB	biogenic
Cc1cc(I)cc(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1O	16269518	PARHSJJOMZSAJR-VCHYOVAHSA-N	425.226	3.744	30	40	IHEB	
C=CCOc1ccc(-c2nc3s/c(=C\C4=Cc5ccccc5O[C@H]4C)c(=O)n3n2)cc1	16736432	VVTOGGWFXYENAE-JTMDUIFQSA-N	429.501	3.747	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@@H]1c1cccnc1	20309941	RPFLIFHLSNLJHX-QFIPXVFZSA-N	437.540	3.714	30	40	IHEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102596611	NTGWHGIXQGAVCG-WOOAAIBNSA-N	449.375	3.718	30	40	IHEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	408728876	VVUGTOCDOOGDCD-FPMFRTRJSA-N	438.439	3.519	30	40	IHEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O	409142437	LKMYSMBRQCPMRX-WOJGMQOQSA-N	438.281	3.978	30	40	IHEB	
O=C(Oc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1)c1cccnc1	3214964	JAKARIJPBSQKPG-RPPGKUMJSA-N	430.489	3.833	30	40	IHEB	
Cc1ccc(N(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)cc1	8772993	UMFMTTVGKZUSFV-LJQANCHMSA-N	436.533	3.572	30	40	IHEB	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1	9192384	RJBLNDDUWYPSEN-HLPJKERBSA-N	449.510	3.941	30	40	IHEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	9580570	ZZYWQFAJLMKJLL-VMDIXPSDSA-N	444.578	3.523	30	40	IHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4ccc(OC)c(OC)c4)nn32)cc1	16953478	BHIPWZFEKGRAHR-JOCHJYFZSA-N	432.480	3.993	30	40	IHEB	
C=CCN1CCN(C(=O)c2c[nH]nc2C)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19582417	VIBZJYHGXYRLID-NRFANRHFSA-N	446.526	3.854	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20264784	USLSRIOWUXHWCJ-HSZRJFAPSA-N	446.503	3.652	30	40	IHEB	
N#CCCNS(=O)(=O)c1cccc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)c1	25286115	YVMZNLCFHYKVHO-HSZRJFAPSA-N	433.533	3.592	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1	36037522	PHJIJJYJMRWNHP-YSGRDPCXSA-N	437.517	3.682	30	40	IHEB	
C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1	38754493	QAGBYYUQHJDADZ-OAQYLSRUSA-N	442.581	3.865	30	40	IHEB	
Cc1ccc(NC(=O)[C@H]2CCCN(CC(=O)c3cn(CCC#N)c4ccccc34)C2)nc1	72308198	YCTKOZITFUANDG-IBGZPJMESA-N	429.524	3.792	30	40	IHEB	
C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	101231627	JIRALAJALISUFZ-HVESIFNPSA-N	443.253	3.965	30	40	IHEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(C)o2)nc1C	102537087	VPNUWGKNUBQJJK-DPEHCCBOSA-N	442.449	3.749	30	40	IHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC#N	408990530	NSLYEXBBUFXZTI-ZHZULCJRSA-N	445.475	3.555	30	40	IHEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	9307183	XKILEFJYRVQCTK-UHFFFAOYSA-N	438.509	3.811	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	9580333	SMDMXUJVZPSMEZ-XCJAOTHZSA-N	434.970	3.574	30	40	IHEB	
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(SC)cc1)C1=C(C[C@H](C)CC1=O)N2	14165144	KCGDAALMEJVRFC-VOJFVSQTSA-N	430.555	3.533	30	40	IHEB	
CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1	16790783	QMIVXKYJEOARBF-LGIPCASZSA-N	430.353	3.789	30	40	IHEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	17746854	BZAGBJSQVBNLNO-LAUBAEHRSA-N	441.455	3.687	30	40	IHEB	
C=CCN(CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)Cc1ccc(Cl)s1	40009447	NUHZPWSYRSKRGO-UHFFFAOYSA-N	434.949	3.647	30	40	IHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccc(OC)cc1	44973779	ZKSPHWWGAJXRFO-QGZVFWFLSA-N	425.510	3.617	30	40	IHEB	
C=CCn1ncc(CN2CCC(C[C@@H]3CC(c4ccccc4C)=NO3)(C(=O)O)CC2)c1C	72389731	MGCMHHBPYKJLNG-NRFANRHFSA-N	436.556	3.936	30	40	IHEB	
COc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OC	409049886	YNIHQCQPIKFOEH-GQIRNIBDSA-N	438.483	3.930	30	40	IHEB	
CC(=O)c1sc(NC(=O)CSc2nnc(COc3ccccc3)o2)c(C#N)c1C	409386617	VUFCWNZDSGBEFE-UHFFFAOYSA-N	428.495	3.824	30	40	IHEB	
O=C1N/C(=N\N=C\c2ccc3c(c2)OCCO3)S[C@H]1Cc1ccc(SC(F)F)cc1	12192167	ZROSCVUDXGRESW-HPMPDSITSA-N	449.504	3.937	30	40	IHEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(OC(C)C)cc1	12323154	RYEFSGQHKKEJGU-QFIPXVFZSA-N	446.507	3.987	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC	16956558	APHXCOPRBSLDET-NRFANRHFSA-N	425.481	3.627	30	40	IHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3)oc12	102494092	RTEYTTGQQNWVMQ-JBCNATCCSA-N	434.492	3.815	30	40	IHEB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408731327	LTVMGMMERRSSRJ-HXUWFJFHSA-N	427.482	3.564	30	40	IHEB	
C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OCC)c(Br)c2)C1=O	409065106	GDVYOKKTNDYUPG-NTEUORMPSA-N	426.288	3.613	30	40	IHEB	
C#CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OC	409207478	UWAIDWPYUQTTOX-BOPFTXTBSA-N	441.281	3.563	30	40	IHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O	409295530	DVGLWJZYTGDKFZ-UHFFFAOYSA-N	437.637	3.617	30	40	IHEB	
CC(=O)OC[C@@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2557357	DTAHVNJOQVGRGJ-VZLOEOTNSA-N	432.557	3.744	30	40	IHEB	
N#CCCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(F)cc1	2618036	ZFYBNVZVSCGAQQ-UHFFFAOYSA-N	426.429	3.643	30	40	IHEB	
Cc1cc(Br)ccc1OCC(=O)O/N=C(\N)c1ccc(Br)cc1	8768488	HETHQFDQPQUMPO-UHFFFAOYSA-N	442.107	3.763	30	40	IHEB	
N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2c1CCC2	10337518	WTXRMXPJCCZTNE-UHFFFAOYSA-N	449.985	3.801	30	40	IHEB	
O=[N+]([O-])c1ccc(N/N=C2/CCSC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1	12581935	LJZFGWOFWZSCIJ-AQTBWJFISA-N	426.907	3.954	30	40	IHEB	
CCOC(=O)CSc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(C)cc1	32828821	LXMNMFFJLOAXPR-SFHVURJKSA-N	441.534	3.632	30	40	IHEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2ccccc2-n2cccn2)n(-c2ccccc2)c1C	32933307	HYIOCJSKRQXMMK-UHFFFAOYSA-N	439.475	3.947	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC	409020669	RWGSAETVPXDDPM-WOJGMQOQSA-N	428.847	3.983	30	40	IHEB	
O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccco2)/C1=C(\O)c1ccc2c(c1)OCCO2	102610233	MMGJOMPBMWKGMF-MOBKVPTQSA-N	431.444	3.715	30	40	IHEB	
C=CCn1c(Cc2csc(NC(=O)CCc3cc(OC)cc(OC)c3)n2)n[nH]c1=S	12791172	PIIOAABZHCKRLB-UHFFFAOYSA-N	445.570	3.762	30	40	IHEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccsc3)n2)n(Cc2ccc(F)cc2)c1C	9502401	ATOARSQNINFRDT-UHFFFAOYSA-N	435.488	3.518	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC	27397444	BZVJKISKNYOMQX-OAQYLSRUSA-N	449.507	3.714	30	40	IHEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(C)C)cc1	32507977	FMSVNHCVPQMACE-DGACYOFESA-N	442.606	3.963	30	40	IHEB	
Cc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1ccccc1Cl	409063527	MEZZZDFJTALDHP-ROTLSHHCSA-N	428.899	3.959	30	40	IHEB	
COc1ccc(-c2nc(SCC(=O)N(c3ccccc3)C(C)C)[nH]c(=O)c2C#N)cc1	31610616	HUCYQCUMUSSXIK-UHFFFAOYSA-N	434.521	3.851	30	40	IHEB	
Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218661585	FLFCPSJQPUYWHA-TXTKFYIRSA-N	429.538	3.706	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1OC	2192973	KHCUNDGQMQQZCS-WQRHYEAKSA-N	425.487	3.811	30	40	IHEB	
Cc1ccc(/N=C2\SCCCN2C(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1Cl	100893828	KDFQUEVPQUPMMR-GNMYZLERSA-N	433.961	3.777	30	40	IHEB	
COc1cc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc(C)nn32)cc(OC)c1OC	9129238	UTWASNBXQDVRBE-ASSNKEHSSA-N	436.468	3.621	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)CCc3ccc(OC)cc3)ccc21	9167360	LLDHGPULVMTCSZ-UHFFFAOYSA-N	444.553	3.617	30	40	IHEB	
O=[N+]([O-])C1=CC(=[N+]([O-])O)c2cccnc2[C@]12SC1=CC=CC=CC1=[N+]2Cc1ccccc1	9271800	OWYNUOJCCUCGKI-HSZRJFAPSA-N	445.480	3.508	30	40	IHEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354151	LAVGSSHCOMIADB-NYHFZMIOSA-N	437.492	3.633	30	40	IHEB	
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc3c(c2)OCO3)C1=O	9635947	WQETXLPHXGAMSA-YVLHZVERSA-N	440.433	3.867	30	40	IHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3cccc([N+](=O)[O-])c3)c2c1	15920408	DAPIXVIATXHOPF-OAQYLSRUSA-N	435.436	3.612	30	40	IHEB	
C#CCOc1ccccc1CN1CCN(c2c(F)cccc2[C@@H](O)c2ccccn2)CC1	19014304	YORQKTWEXPQPMB-AREMUKBSSA-N	431.511	3.637	30	40	IHEB	
CS[C@H]1C(C(=O)c2ccc(Br)cc2)=C(CC(=O)O)C(=O)N1CC(C)C	62716448	KKTJRJLCYRCZIM-SFHVURJKSA-N	426.332	3.590	30	40	IHEB	
Cc1ccc(C#N)cc1S(=O)(=O)Nc1nc(C)c(Br)cc1Br	95457196	NHIFWKSWRAXUQF-UHFFFAOYSA-N	445.136	3.896	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccco1	102872860	RNDNMHNJASXELT-MPFCKMIDSA-N	438.524	3.757	30	40	IHEB	
COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)S2)cc1	408966104	YZTGANAYWXPFMM-CXUHLZMHSA-N	448.884	3.712	30	40	IHEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O	408997175	LNXMORMDYKNNKB-VKAVYKQESA-N	426.494	3.660	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC	1450471	PPTRYDIUPGIRQN-LJQANCHMSA-N	438.411	3.922	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CCC3	2239487	KMHDOQYOLDBKOQ-UHFFFAOYSA-N	427.551	3.872	30	40	IHEB	
N#CCn1c(CSc2nnc(C3CC3)n2Cc2ccccc2)nc2ccccc2c1=O	10109575	DYQSLCQGJJOFIH-UHFFFAOYSA-N	428.521	3.730	30	40	IHEB	
COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)N[C@@H]1c1cc(C#N)n(C)c1C	12513944	GEKGRWTUTZWZBM-GOSISDBHSA-N	432.908	3.881	30	40	IHEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(C(C)C)cc1	13692085	QCQWYGDXYNDKTJ-JOCHJYFZSA-N	438.572	3.690	30	40	IHEB	
Nc1nc(N2CCOCC2)nc2c1[C@H](c1ccc(Cl)cc1Cl)C1=C(CCCC1=O)N2	20635602	LLRTYNWFQUYNMT-MRXNPFEDSA-N	446.338	3.767	30	40	IHEB	
CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc([N+](=O)[O-])c1O	37342269	CXDUGZYOGIVLKU-RQZCQDPDSA-N	425.422	3.807	30	40	IHEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318176	OBQHIVPJHZIGJQ-YMYHBSLRSA-N	448.997	3.801	30	40	IHEB	
COCCN1C(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)S/C1=N\c1ccc(OC)cc1	408933736	KLIUCVKECYDZPG-CUNLUVCHSA-N	444.509	3.668	30	40	IHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O	409160815	JFMNITHTRWYMMQ-CEDSOCQSSA-N	439.427	3.527	30	40	IHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OC(C)C	409363756	UXFGHENQTROSEK-UHFFFAOYSA-N	432.274	3.543	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(F)cc1	4766740	ZBENHSAYFWWXHA-NQZBTDCJSA-N	441.499	3.925	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2	9470905	JUCRMYBPINBCGU-QFIPXVFZSA-N	428.444	3.631	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccc(OC)cc1	9500221	JCGZYDYRKHRBOM-UHFFFAOYSA-N	437.525	3.829	30	40	IHEB	
COc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)cc1	12421185	QKYMKULVYGLHLI-UHFFFAOYSA-N	438.509	3.618	30	40	IHEB	
O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)n1nc(SCc3ccccn3)nc1N2	18198650	LESYTZNSENUUTC-IBGZPJMESA-N	434.481	3.896	30	40	IHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1cccc(F)c1	20309223	UXCNGXUHCCEOPX-IBGZPJMESA-N	432.879	3.715	30	40	IHEB	
N#C[C@@H](C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2s1	25049914	IJSLSYMAEBIYDM-SFHVURJKSA-N	439.562	3.890	30	40	IHEB	
O=S(=O)(/N=C(O)/C=C/c1ccc2c(c1)OCCO2)c1ccc(Br)s1	84451630	FPALIYYZDVINGB-GORDUTHDSA-N	430.301	3.640	30	40	IHEB	
CN(C)[C@H](CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccncc1)c1cccs1	102709974	QZBSMSJCJYZMNL-ZXBXCRBPSA-N	433.533	3.868	30	40	IHEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccccc1	408720190	ZEIWQBBYMRJWGU-KAABFTAVSA-N	428.488	3.805	30	40	IHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl	408815641	XMMNYXUQAHWDEI-OQLLNIDSSA-N	429.259	3.980	30	40	IHEB	
CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(N4CCOCC4)o3)C(=O)N2C)cc1	409013446	VACROYSHSXVKNX-XXNSLNHYSA-N	441.509	3.527	30	40	IHEB	
CO[C@@H]1CC[C@@H]2OCCN(C(=O)C3(C)CCN(c4ccc(Cl)cc4C#N)CC3)[C@@H]2C1	517428639	QARFWDKXQXBTOB-NRSPTQNISA-N	431.964	3.613	30	40	IHEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1cccc([N+](=O)[O-])c1	102618274	VJFGJQHXTCVKLL-WOOAAIBNSA-N	449.375	3.718	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(F)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225671029	IIECWERMUFMHTP-NNMXDRDESA-N	433.501	3.536	30	40	IHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Cl)c(OC)cc2OC)S1	409087187	BAZWBRQPJDQZAH-DHDCSXOGSA-N	439.917	3.705	30	40	IHEB	
CN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCC(N)=O)c(Cl)c2)C2=C1CCCC2=O	409227753	WGBRUPLOWUCXJZ-UHFFFAOYSA-N	449.334	3.901	30	40	IHEB	
O=C(CCOCC(F)(F)C(F)(F)F)N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1	552477193	FQTYUGZWDUTOMD-CHWSQXEVSA-N	435.311	3.944	30	40	IHEB	
COC(=O)C1=C(N)N(c2cccc(C)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	1059980	YSSDYIIAINQYGJ-NRFANRHFSA-N	432.476	3.678	30	40	IHEB	
C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	9957472	GKBYGBJTAPUSJE-HNNXBMFYSA-N	449.960	3.997	30	40	IHEB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc4c(c3)OCO4)S2)cc1	12467127	QMIVUAJSUATUGM-MAVBTGMRSA-N	441.509	3.794	30	40	IHEB	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12749990	GMJPSAFECHRNTO-XBXARRHUSA-N	426.321	3.910	30	40	IHEB	
Cc1cc(C)c(S(=O)(=O)N(CCC(C)C)S(=O)(=O)c2ccccc2C#N)c(C)c1	13131777	OQNCJNDOGZSNMG-UHFFFAOYSA-N	434.583	3.909	30	40	IHEB	
COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(F)ccc2F)cc(OC)c1OC	13568541	JHWULLYKSOPCIW-WBMJQRKESA-N	443.446	3.995	30	40	IHEB	
Cc1nc2ccccc2c(=O)n1/N=C/c1c(O)cc(Br)cc1Br	16363339	ZWFDBYUENRTHNH-UFWORHAWSA-N	437.091	3.818	30	40	IHEB	
CC1(C)CCCN(c2nc(N3CCOCC3)c(C#N)c3c2CN(Cc2ccccc2)CC3)C1	20763918	QFKRGPNFTKWGTQ-UHFFFAOYSA-N	445.611	3.975	30	40	IHEB	
CC1([C@@H]2CC[C@H]3[C@@H]4CC[C@H]5CC6(C/C(=N\O)[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)OCCO6)OCCO1	2038475219	NAEYIXYMDLDGKL-SPDITBIQSA-N	449.588	3.562	30	40	IHEB	
COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc(Br)c1O	2310052	ICXLUPXTHSPICP-ODCIPOBUSA-N	434.315	3.696	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1ccc(Cl)c(Cl)c1	9122904	ADVULEBIQBJQCD-SELCWUDQSA-N	434.323	3.762	30	40	IHEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(Cl)cc1	9410485	NTSOJVHQWHAAQM-UHFFFAOYSA-N	449.916	3.784	30	40	IHEB	
COc1cc(C(=O)NCCNc2nc3c(C)c(C)ccc3cc2C#N)cc(OC)c1OC	12480798	JZMXLMZVSMUUDA-UHFFFAOYSA-N	434.496	3.591	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)[C@H]2CCCO2)C1	19212514	OIYIQPASJXLOMH-SHQCIBLASA-N	432.564	3.904	30	40	IHEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cc(OC)c2c(c1)OCCO2	26175514	SDFKISGMKYDPIH-UHFFFAOYSA-N	437.901	3.553	30	40	IHEB	
C=CCOC(=O)c1cccc(-c2ccc([C@H](c3c(O)n[nH]c3C)c3c(C)n[nH]c3O)o2)c1	96193515	OWRRGAGHORSYGO-UHFFFAOYSA-N	434.452	3.944	30	40	IHEB	
Cc1oc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2C)c(C#N)c1C	251087715	ZIRNAOODBVKKJS-MCEMRSBYSA-N	428.492	3.563	30	40	IHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)cc1	409286142	VVDYSIFDTDHFAQ-UHFFFAOYSA-N	444.285	3.628	30	40	IHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccccc1	409356900	HEEPAHDEGZOBFH-UHFFFAOYSA-N	431.448	3.581	30	40	IHEB	
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1	1279548	ISIPAHVMEJHZSV-AFUMVMLFSA-N	443.488	3.587	30	40	IHEB	
CCOc1cc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)ccc1O	2247076	XQBPYRQJCKVBIA-UVHMKAGCSA-N	446.511	3.539	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1	9424019	QGOVWOQNMQMCBI-LJQANCHMSA-N	449.488	3.709	30	40	IHEB	
N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c1CCCC2	10337432	HHAZHLUWGXPKLV-UHFFFAOYSA-N	447.557	3.677	30	40	IHEB	
COc1cc(/C=N/Nc2cn[nH]c(=O)c2Br)ccc1OCc1ccccc1	13150322	FQQKXTJUYUTUOD-UFFVCSGVSA-N	429.274	3.566	30	40	IHEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	13451959	JPBFCSXOXUSSAX-XMMPIXPASA-N	448.563	3.858	30	40	IHEB	
C=CCN(C(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)c1nc2c(s1)CCCC2	20008663	QLMFUQGAMIUYKQ-AWEZNQCLSA-N	431.583	3.565	30	40	IHEB	
C=C(C)CN(CC)C(=O)COC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2	21474978	YIVTTZTUBWPMQC-UHFFFAOYSA-N	428.510	3.585	30	40	IHEB	
Cc1ccc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccccc3C#N)n2)c(C)c1	29573437	WXVLZIACQDSVHW-UHFFFAOYSA-N	440.550	3.558	30	40	IHEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1	34890495	HZRSUBVEYNAUGA-UHFFFAOYSA-N	429.410	3.772	30	40	IHEB	
COc1cc(/C=N/n2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc([N+](=O)[O-])c1O	34892372	CISKQANBLQDMPN-NUGSKGIGSA-N	436.449	3.938	30	40	IHEB	
Cc1ccccc1C(=O)/N=c1/c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CC(C)C	101042659	DNFUOEYVKWCSDK-SLMZUGIISA-N	425.492	3.535	30	40	IHEB	
CCCCOc1cccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310326	CUZGQJWMEOYCIY-ANUZPMASSA-N	444.578	3.781	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCOC)cc1OC	102865540	KIPVIWMAJDOUDP-MRJHHRETSA-N	425.481	3.552	30	40	IHEB	
O=C(O)COc1cccc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)c1	408749963	VLGCZQVGBCUQMQ-VIZOYTHASA-N	433.829	3.603	30	40	IHEB	
COc1cccc(/C=N\c2cccc(I)c2)c1O[C@H](C)C(=O)O	409239458	NKWUNMLRCNRIPQ-XEQXHXIFSA-N	425.222	3.902	30	40	IHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O	409294893	PODCSFZVYHGGEH-UHFFFAOYSA-N	445.273	3.953	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1	409408469	CZBHXTMKPZHYPW-UHFFFAOYSA-N	449.532	3.964	30	40	IHEB	
CC(=O)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	1531385096	SODZVTCEXRAHFO-ZVHZXABRSA-N	428.404	3.779	30	40	IHEB	
Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)NCCCc3n[nH]c(N)c3C#N)cc12	9715217	VWOBFBXYDDWBCT-UHFFFAOYSA-N	439.932	3.588	30	40	IHEB	
COc1ccc(Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)o2)cc1	11648888	OZKGJFJRWCNBCD-UHFFFAOYSA-N	426.523	3.822	30	40	IHEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3sc4c(c3C#N)CCCC4)C(=O)NC2=S)cc1C	12462212	ZIZIOMNSYMEOFZ-SCWWFSKWSA-N	436.562	3.882	30	40	IHEB	
C=CCn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1ccc(Cl)cc1	13129878	UDKNNUHGANSEAD-UHFFFAOYSA-N	441.944	3.903	30	40	IHEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccc(C)cc1	13388838	HFGZOKLLCUOUSD-ZABCRHKISA-N	425.510	3.901	30	40	IHEB	
O=[N+]([O-])c1ccc(S(=O)(=O)/N=C2\N=C3C=CC(Cl)=CN3Cc3ccccc32)cc1	14356771	MKRIMAWEXCCDIG-QOCHGBHMSA-N	428.857	3.594	30	40	IHEB	
COc1ccc(/N=C2/C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)cc1	22942566	ZJGDWMIOFKEROJ-BYCLXTJYSA-N	440.547	3.938	30	40	IHEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c1	24611404	HFKRNPDLBXWSQQ-UHFFFAOYSA-N	428.554	3.740	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)cc2)cc1Cl	27988915	SPDCLBIZTUVRLC-HXUWFJFHSA-N	445.899	3.972	30	40	IHEB	
Cc1cccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)c1	101046718	GYNMKFRKOHJUCK-SLMZUGIISA-N	425.492	3.535	30	40	IHEB	
C=CCOc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409356798	NYERJSXPCVWCKJ-UHFFFAOYSA-N	444.285	3.710	30	40	IHEB	
CCc1ccc(N2C(=O)[C@@H](/C=N/c3cccc(Br)c3)C(=O)NC2=S)cc1	9323910	BPCJOEXJTAOLSZ-XYHOIZSOSA-N	430.327	3.778	30	40	IHEB	
N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1NCCN1CCOCC1	12418920	NNOPDXKDTLQVJS-UHFFFAOYSA-N	428.876	3.783	30	40	IHEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2	16779324	VEUSKZRMDWZUKH-QGZVFWFLSA-N	437.521	3.977	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1Cl	17162848	MIZXZILJOHNRCK-HXUWFJFHSA-N	428.916	3.879	30	40	IHEB	
CCOc1ccc(C(=O)NC(=S)Nc2sc(C(=O)OC)c(C)c2C#N)cc1Cl	32115742	UIZRLQYNZYPENG-UHFFFAOYSA-N	437.930	3.894	30	40	IHEB	
Cc1c2c(cc3c1O/C(=C/c1cccc(F)c1)C3=O)CN(CCCN1CCOCC1)CO2	96600539	IDHCIVATORIOLR-LPYMAVHISA-N	438.499	3.625	30	40	IHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccs1	104177761	JHMNDMKNRDSPNX-LFVOPCPISA-N	446.956	3.546	30	40	IHEB	
C/N=C1/S/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C(=O)N1C	408930430	WZAQNQNJDRZNTA-WXLRXACCSA-N	446.310	3.619	30	40	IHEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(OCC)c3O)S2)cc1	408954683	UNLTVKFIFHRTTR-LICLKQGHSA-N	429.454	3.989	30	40	IHEB	
CCOC(=O)c1cccc(-n2c(C)cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2C)c1	408964727	DIQDSDXQGRRYAY-BUVRLJJBSA-N	439.537	3.892	30	40	IHEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F	2618952	TYISPQCIVNMARB-JOCHJYFZSA-N	442.491	3.810	30	40	IHEB	
COc1ccc(CCn2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1OC	3261290	WZWBIFALMQKTPH-UHFFFAOYSA-N	438.867	3.570	30	40	IHEB	
O=C(CN1C(=O)CS/C1=C\C(=O)c1ccccc1Cl)NCc1ccc(Cl)cc1	9119524	SBYDABQVOFYIGC-UKWGHVSLSA-N	435.332	3.909	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)c1	9184956	OUHZHLLVRZLNNP-OAQYLSRUSA-N	435.455	3.699	30	40	IHEB	
N#Cc1c(NC(=O)CCSc2nnnn2Cc2cccs2)sc2c1CCCC2	9218127	PIWMIAGESLTOQM-UHFFFAOYSA-N	430.584	3.716	30	40	IHEB	
N#Cc1c(N)nc(SCC(=O)Nc2nccs2)c(C#N)c1-c1ccccc1Cl	20189633	GZOZVELSKHAFPS-UHFFFAOYSA-N	426.914	3.915	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)o1	20191086	ZSYYDOZJRGYQEH-NRFANRHFSA-N	426.513	3.907	30	40	IHEB	
COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)c1[N+](=O)[O-]	33525866	BEAHBMVXRFEFCQ-VQHVLOKHSA-N	435.392	3.930	30	40	IHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)c1	101313379	FYBIKRFOIDAECY-HOGKFDNTSA-N	438.499	3.764	30	40	IHEB	
CCCCn1/c(=N\C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102471268	COKBAADDIDEOLT-HFTWOUSFSA-N	429.455	3.510	30	40	IHEB	
COc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br	408750883	SXFNIQZLWZGNCU-FMQZQXMHSA-N	430.056	3.969	30	40	IHEB	
Cc1ccc(NC(=O)/C=N/OCC(=O)N(CCC#N)c2cccc(C(F)(F)F)c2)cc1	3298799	WDKITFPJGRAJEN-LGJNPRDNSA-N	432.402	3.902	30	40	IHEB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2C#N)Cc2ccccc2C#N)cc1OC	12729120	IPNHJYVYLFADJQ-UHFFFAOYSA-N	447.516	3.838	30	40	IHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCO)cc1	16737190	VBGSMGVWGFZEBV-JOCHJYFZSA-N	437.492	3.611	30	40	IHEB	
C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1cccc(C#N)c1	21841647	XJZQHNADICBJHY-AWEZNQCLSA-N	446.429	3.759	30	40	IHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)c1ccccc1	32634661	IZNININBRXJTNV-SPVSLQEXSA-N	441.361	3.909	30	40	IHEB	
Cc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@H]34)CC2)cc1C	61997760	SIYYOCXGINPJHS-NSWATTKLSA-N	438.612	3.952	30	40	IHEB	
COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4cccc([N+](=O)[O-])c4)C3=O)n2)cc1	100005401	PTLOFIJDWHWTPK-PTGBLXJZSA-N	436.453	3.918	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C	102530547	ITEQWWJBVIRVNR-JBCNATCCSA-N	426.488	3.516	30	40	IHEB	
O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1ccncc1	103964830	FFUFUIGONUNNOZ-PTGBLXJZSA-N	440.244	3.729	30	40	IHEB	
COc1c(Br)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1Br	169886960	LRUXNFVIVYNGMY-RQZCQDPDSA-N	448.136	3.533	30	40	IHEB	
CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O	409302330	DGUOLXBFIVTXDJ-UHFFFAOYSA-N	445.273	3.911	30	40	IHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC#N	1531384887	OJJAQAATJFNVSN-JVWAILMASA-N	440.459	3.865	30	40	IHEB	
N#Cc1ccc2c(c1)CCC[C@H]2N1C(=O)N[C@H](Cc2ccc(OC(F)(F)F)cc2)C1=O	1615613777	YAQCWNRICYLPPI-RTBURBONSA-N	429.398	3.997	30	40	IHEB	
COc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1	1096212	KMCPFGPMWMMXCL-UHFFFAOYSA-N	435.505	3.595	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2/C(=O)N(CN(C)C)c3ccc(Br)cc32)cc1	2291890	UCJJIJHZYOUEBH-RELWKKBWSA-N	430.302	3.612	30	40	IHEB	
Cc1ccc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)cc1NS(C)(=O)=O	12521153	RGEORSBHTHYDHI-UHFFFAOYSA-N	426.523	3.538	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	13124166	XXGPIXXKABLHOD-XMSQKQJNSA-N	437.492	3.770	30	40	IHEB	
C=CCc1c(COC)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O	22448676	WHLOHAXOKGFKRB-UHFFFAOYSA-N	430.552	3.556	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2F)nnc1[C@H](C)NC(=O)c1ccco1	32579614	AMWPFWMZGOGQGT-AWEZNQCLSA-N	443.504	3.726	30	40	IHEB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C#N)c2)C1	222608422	COAAXOXTNBCLDI-MRXNPFEDSA-N	447.944	3.650	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccccc1F	9179081	SCDZZCDUWQMRIW-SELCWUDQSA-N	431.533	3.663	30	40	IHEB	
C=CCn1c(C)cc(-c2csc(NC(=O)Cn3cnc4sccc4c3=O)n2)c1C	10255331	QTQSIDFNXBNNPI-UHFFFAOYSA-N	425.539	3.825	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nc2ccsc2c1=O	11270064	GEVZTTIQNSKYDX-GFCCVEGCSA-N	428.539	3.722	30	40	IHEB	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1	11274092	ZVAKETGTJICWEH-UHFFFAOYSA-N	432.505	3.742	30	40	IHEB	
COc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2F)cc1CN1CCSCC1	17100500	WQQBYKAJUCQOPY-FSJBWODESA-N	436.553	3.843	30	40	IHEB	
N#C[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	22405515	ZVFLMHRNAPOOEX-QGZVFWFLSA-N	428.316	3.704	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)cc2OC)cc1	100447387	OGDDSMHAIRWVBQ-MOBKVPTQSA-N	449.459	3.927	30	40	IHEB	
C=CCN(C(=S)Nc1ccc(N(C)C)cc1)[C@@H]1CC(=O)N(c2ccc(CC)cc2)C1=O	101211459	DCEPHFAOLNZLOZ-OAQYLSRUSA-N	436.581	3.832	30	40	IHEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102885335	NXPXXPYWZJRFKU-YDJIHCHBSA-N	432.432	3.704	30	40	IHEB	
Cc1ccc(CN(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)cc1	226061059	LBYXEUBSFOXMEK-UHFFFAOYSA-N	433.533	3.891	30	40	IHEB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]([C@@H](C#N)C(N)=O)[C@@H](C(C)=O)[C@@]4(C)CC[C@H]32)C1	253595730	HYBIAAFEZDJSJS-CDIJOQMDSA-N	440.584	3.937	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccc(Cl)cc1	3450654	YWMPSTGKZIQMLL-UHFFFAOYSA-N	433.946	3.676	30	40	IHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)o1	6025327	JRJPIWGWCWADFL-JBCNATCCSA-N	426.513	3.749	30	40	IHEB	
O=[N+]([O-])C1=CC(=[N+]([O-])O)c2cccnc2[C@@]12SC1=CC=CC=CC1=[N+]2Cc1ccccc1	9271799	OWYNUOJCCUCGKI-QHCPKHFHSA-N	445.480	3.508	30	40	IHEB	
CC[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12856260	KIMCLMDOCILTKI-LJQANCHMSA-N	443.594	3.556	30	40	IHEB	
C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1OC	22256686	QXQURFCHZATLDN-UHFFFAOYSA-N	449.916	3.784	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)C)cc1	102896067	FCSDOLSIYWLXKW-HOGKFDNTSA-N	437.492	3.649	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)[C@@H]2C[C@@H]2C)CCO1	253592605	XFZLZBBHEHJTSB-RNHNHXFSSA-N	436.527	3.591	30	40	IHEB	
CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408731285	LMJUMSIDOLILLM-NRFANRHFSA-N	441.509	3.954	30	40	IHEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	9601076	XAVXJKWDKMOGRM-PJXFJRINSA-N	429.473	3.593	30	40	IHEB	
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2csc(C)c2)C1	19571613	WJVKIFXMTMXNAS-AREMUKBSSA-N	443.572	3.943	30	40	IHEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc(C)cc(C)c2)S(C)(=O)=O)s1	223795179	WDFUPEDOIOOQJH-OAHLLOKOSA-N	440.616	3.616	30	40	IHEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1cccc(Br)c1	408744445	ZVWONRVBOOEKRK-IEEVUCOHSA-N	436.718	3.869	30	40	IHEB	
O=[N+]([O-])c1ccc(N/N=C/c2cccc(OS(=O)(=O)c3ccccc3)c2)c([N+](=O)[O-])c1	408885640	DFVQXROAALUBGV-DEDYPNTBSA-N	442.409	3.717	30	40	IHEB	
COc1cc2c(cc1CN1CCC[C@H]1c1cccc(Nc3ncc(C#N)s3)n1)OCO2	585294711	UIZZOTJRGBYJQS-KRWDZBQOSA-N	435.509	4.228	30	40	IHEB	
C#C[C@H](NC(=O)[C@@H](NC(C)=O)c1cccc(Br)c1)c1ccc(Cl)cc1F	1597003451	SUXCLCQJXGNUTB-ROUUACIJSA-N	437.696	3.910	30	40	IHEB	
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2c(O)ccc3ccccc23)C1=O	2630356	SQJLJCPOOCTJPX-RVRSLOCESA-N	425.391	3.948	30	40	IHEB	
COc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1S(=O)(=O)O	4272028	ZBNXZDUJGJNFHA-UHFFFAOYSA-O	439.557	3.649	30	40	IHEB	
COc1cc(OC)c(NC(=O)C[C@H]2S/C(=N\N=C3CCCCC3)NC2=O)cc1Cl	8386153	MXUMDZFTLPIHFP-MRXNPFEDSA-N	438.937	3.594	30	40	IHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3F)oc12	9007903	COAJQVNHLVSTGK-YDJIHCHBSA-N	438.455	3.564	30	40	IHEB	
COc1cc(OC)c([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1OC	12323092	YMBHZJNKCBRMFF-PRWKNARSSA-N	438.440	3.668	30	40	IHEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cc(OC)cc(OC)c1	12843386	GQALMWAJNGDPQV-UHFFFAOYSA-N	439.468	3.599	30	40	IHEB	
N#Cc1c(SCC(=O)Nc2ccc(Br)cc2)sc2c(O)cc(=O)[nH]c12	13990391	FLTLXGYPLHTSHO-UHFFFAOYSA-N	436.312	3.660	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1OC	20150206	DHMTWZHPOHINNL-LJQANCHMSA-N	443.569	3.689	30	40	IHEB	
C=CCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nc2sccc2c1=O	32865398	GQPHCLCYSWVHNA-UHFFFAOYSA-N	426.972	3.863	30	40	IHEB	
C=C(C)CN1CCN([C@H](C(=O)O)c2c(C(=O)O)n(Cc3ccccc3)c3ccccc23)CC1	36365852	RDDTZOANTLGCBE-QHCPKHFHSA-N	447.535	3.707	30	40	IHEB	
N#Cc1c(NCc2cn(-c3ccccc3)nc2-c2ccccc2)cccc1S(N)(=O)=O	97104032	HLLOTJHTMLQQNA-UHFFFAOYSA-N	429.505	3.670	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1	102691410	VSXXXJAPVZWJKL-MOBKVPTQSA-N	440.515	3.986	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)c1OC	102738729	JBSMWQMBAUELQT-DPEHCCBOSA-N	443.506	3.552	30	40	IHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)c1	102881702	ZZFMYRHSUYNNQJ-HOGKFDNTSA-N	448.450	3.860	30	40	IHEB	
C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	224816193	LGFUPLPHZQILLN-UHFFFAOYSA-N	439.917	3.915	30	40	IHEB	
CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1cc(C)ccc1C	408914798	XUUULLUSIZQCQA-GYOQDEGTSA-N	439.537	3.800	30	40	IHEB	
C=C1[C@@]2(C(=O)O[C@@H](C)C2=O)[C@@]2(C)CC[C@@]3(C=CC(=O)OC3(C)C)C(C)=C2C[C@@]1(C)C(=O)O	1772591801	QDBOCUROZBHJGR-PRTDKFCESA-N	442.508	3.533	30	40	IHEB	
CN1/C(=C\C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)C(C)(C)c2ccccc21	102955604	WOGMHWBGCKUFJE-VGTKIRILSA-N	435.549	3.712	30	40	IHEB	
CN=C(Nc1ccc(C)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	2738967	MCXNRHZZGYJCDS-MRXNPFEDSA-N	431.901	3.810	30	40	IHEB	
COCc1cc(=O)[nH]c(N/C(=N/C(=O)c2ccc(C)cc2)Nc2cccc(Cl)c2)n1	18096638	UYMWVWXFJBNOCT-UHFFFAOYSA-N	425.876	3.599	30	40	IHEB	
C/C(=N\OCC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)OCO2	24762751	BXIQHCNUZSFKMX-OGLMXYFKSA-N	445.475	3.725	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(O)cc2)C1=O	409055434	YKMCLIOJDXJCGJ-WJDWOHSUSA-N	429.881	3.907	30	40	IHEB	
C=CCN1C(=O)COc2ccc(-c3csc(NS(=O)(=O)c4ccc(C)cc4)n3)cc21	19820197	LMGSHALHCNPIIZ-UHFFFAOYSA-N	441.534	3.831	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cccc3nsnc23)nc2sc(C)c(C)c2c1=O	19077361	SNYIUJVOEHBVHE-UHFFFAOYSA-N	443.579	3.996	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1cccc(OC)c1OC	9045015	QYTDJLCGMLWSAY-WOOAAIBNSA-N	444.553	3.529	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1	9272771	YMZOKQRSVPRGQC-HXUWFJFHSA-N	440.452	3.527	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2ncnc3sccc23)n(C[C@H]2CCCO2)c1C	9257471	WQOXPLFUOILNST-CQSZACIVSA-N	427.555	3.891	30	40	IHEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2Cl)CC1=O	16903606	QBGCWXKGTMHXJJ-SJORKVTESA-N	425.916	3.632	30	40	IHEB	
C[C@@H]1C[C@@H]1c1ccc(CN(CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)C2CC2)o1	95462329	OMMZUHYGOOXRQN-QMMLZNLJSA-N	438.597	3.838	30	40	IHEB	
C#CCOc1c(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Br)cc1OC	409195881	RQFFALGMXJHYGZ-GZTJUZNOSA-N	441.281	3.563	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccn(C)n2)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19290955	KQJGXGBTEFXLEZ-OAQYLSRUSA-N	446.526	3.556	30	40	IHEB	
C[C@H](/N=C1\SCCN1C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1	3433825	KTCYRAKQJHGFHZ-ANZZGNCFSA-N	443.594	3.777	30	40	IHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2	9353856	FPFSNTWZKHWTOW-SFHVURJKSA-N	438.436	3.836	30	40	IHEB	
CCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1cccs1	12340768	ZLMHFGRQGCZCHI-UHFFFAOYSA-N	435.538	3.815	30	40	IHEB	
COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1	13423929	FCTNYSAXMJWLSP-HZSHHLKBSA-N	431.901	3.717	30	40	IHEB	
O=S(=O)(O)CCCn1/c(=N/N=C\c2c(O)ccc3ccccc23)sc2ccccc21	15133547	BWCKBBXNVQGCGK-OZJYVCHOSA-N	441.534	3.774	30	40	IHEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1ccccc1C	33731423	IWCVYZAZOXBKOS-KRWDZBQOSA-N	441.601	3.805	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	101303107	DBLBXGQHUZWWIB-RRQHQGNBSA-N	448.997	3.570	30	40	IHEB	
Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)c1	226084645	GUJNJAOPNJNSSN-UHFFFAOYSA-N	435.505	3.879	30	40	IHEB	
C=CCN1C(=O)S/C(=C\c2cc(I)c(OCC)c(OC)c2)C1=O	409099810	LTLTWPNIKKEZME-LCYFTJDESA-N	445.278	3.921	30	40	IHEB	
C=C(C)Cn1c(SCC(=O)Nc2ccccc2O)nc2sc3c(c2c1=O)CCC3	8704582	PCZKZYGWVWOSIM-UHFFFAOYSA-N	427.551	3.959	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	101304087	ULISNTHYJUAYMO-SCQYRGFBSA-N	441.018	3.907	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2c(N3CCC(C)CC3)nc3c(C)cccn3c2=O)SC1=S	12621454	CMIYLQCRKZLKSO-LGMDPLHJSA-N	440.594	3.626	30	40	IHEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1	6197093	HJNJKZULDBXRLG-NRFANRHFSA-N	435.480	3.852	30	40	IHEB	
Cc1c(C#N)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(C2CCCCC2)c1C	9507985	IWCCNHRAKQDCOF-UHFFFAOYSA-N	428.558	3.984	30	40	IHEB	
CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1	409129967	HVWAOWCVNKNGPC-UHFFFAOYSA-N	442.431	3.969	30	40	IHEB	
CCOC(=O)C1=C(C)N/C(=N/C#N)N[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1	35386019	QPFZWZKBCXXTPA-QFIPXVFZSA-N	434.496	3.572	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)NCCCOC(C)C)cc1)S(=O)(=O)c1ccc(C)cc1	224479352	YKSHAVVIJLQJIM-UHFFFAOYSA-N	444.597	3.917	30	40	IHEB	
C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1	224813976	VUFADCUTRJWGNB-UHFFFAOYSA-N	425.890	3.525	30	40	IHEB	
Cc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225669166	FLFCPSJQPUYWHA-JTAQYXEDSA-N	429.538	3.706	30	40	IHEB	
CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccc(O)cc2)cc1)N1C(=O)c2ccccc2C1=O	825142	MSWJHNFFURYQHS-PVPASAESSA-N	442.471	3.913	30	40	IHEB	
O=C(C[N+]1=C2SC=C(c3ccccc3)N2CC1)c1ccc(I)cc1	13810455	RJZUVTXXNAGZBI-UHFFFAOYSA-N	447.321	3.903	30	40	IHEB	
CCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc12	8836167	BRZMQVDDKGHURE-MZJWZYIUSA-N	446.511	3.596	30	40	IHEB	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O	647705	DDDFVOCPOIACGZ-UHFFFAOYSA-N	445.899	3.903	30	40	IHEB	
CC(=O)Nc1ccc(/C=N/N2C(=O)/C(=C\c3ccc(NC(C)=O)cc3)SC2=S)cc1	1568372	DNJIYWACQQNUIM-AKESQTLWSA-N	438.534	3.839	30	40	IHEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1	2625540	MPHJKRQWGVZJSI-DYESRHJHSA-N	447.992	3.924	30	40	IHEB	
N#Cc1c(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)sc2c1CCCCC2	3307872	PDYMSNSLEPGAGH-DEOSSOPVSA-N	448.548	3.611	30	40	IHEB	
COc1ccccc1NC(=O)[C@H]1CC(=O)N/C(=N\N=C(/C)c2ccc(Cl)cc2)S1	8836239	HEMSFUWBFLKVIR-FQIOEHTJSA-N	430.917	3.689	30	40	IHEB	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1OCC#N	9296478	SZSCCLVWCZNSNY-PCLIKHOPSA-N	444.499	3.572	30	40	IHEB	
Cc1cc(C)n2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)nc2n1	9833385	NSBBEZKZSOACNH-UHFFFAOYSA-N	445.552	3.810	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OCC	12416271	ZBFSBCITBMLVTN-OAQYLSRUSA-N	442.512	3.607	30	40	IHEB	
N#Cc1c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c1-c1ccco1	19900937	WOGPRTRSXHKFGJ-UHFFFAOYSA-N	428.429	3.749	30	40	IHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	22001721	ANJXOEXMINLBQY-UZLBHIALSA-N	434.448	3.843	30	40	IHEB	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nnc(SCc3cccc(Br)c3)[nH]2)c1	36610944	BSBFZHHDTPBIOF-QGMBQPNBSA-N	449.290	3.919	30	40	IHEB	
Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)CC2)c1C	61992907	SHJTXECRFVESAK-WVPDQJNISA-N	438.612	3.952	30	40	IHEB	biogenic
C=CCN(c1ccc(C(=O)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)cc1)S(C)(=O)=O	218392109	AKDVELPXUFNGRG-FQEVSTJZSA-N	444.553	3.679	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	222308045	HRXVNXHYKQYBQN-RHIXQZCRSA-N	437.839	3.895	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1	223920390	AWNHLRKAEOLSAV-UHFFFAOYSA-N	435.505	3.656	30	40	IHEB	
C=CCN1CCN(C(=O)c2cnc(C)cn2)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	257341480	ZKNLPNDVQRLERC-NRFANRHFSA-N	432.549	3.595	30	40	IHEB	
COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OS(=O)(=O)c1ccccc1	409090996	OKJZNQRPYBHDJS-RGEXLXHISA-N	435.457	3.807	30	40	IHEB	
N#Cc1ccc(Cn2cc(/C=C3/C(=O)NC(=O)N(C4CCCC4)C3=O)c3ccccc32)cc1	409194745	LUMTXLRWSMWILP-XKZIYDEJSA-N	438.487	3.966	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)cc1	4763837	UIDDXYTVTPXDPS-WILYLXEWSA-N	431.916	3.905	30	40	IHEB	
CCOC(=O)c1c(OCCOC(=O)c2ccc(Cl)cc2Cl)noc1/N=C/N(C)C	8762709	SIAKAGFJEVXHFN-UFFVCSGVSA-N	444.271	3.615	30	40	IHEB	
COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)c1	13568600	CYKMHCATWYTOIQ-QAPCUYQASA-N	437.492	3.725	30	40	IHEB	
CCCCN(C)CN1C(=O)/C(=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc21	16638695	OOBBDHNMDWCWLN-WNAAXNPUSA-N	431.540	3.641	30	40	IHEB	
N#Cc1ccc(CN2CCCN(C(=O)c3cccc(OCc4cccnc4)c3)CC2)cc1	69968943	QFZVVTQPCWLTNM-UHFFFAOYSA-N	426.520	3.880	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)cc1	102888107	AETKXDJMPPHLFL-HOGKFDNTSA-N	439.508	3.885	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102931685	AGZLUNSGJXDRKK-HOGKFDNTSA-N	431.492	3.712	30	40	IHEB	
COc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC#N	409348398	SMYJHOIKZGWUHX-GZTJUZNOSA-N	427.463	3.912	30	40	IHEB	
COc1ccc2nc(SCC(=O)N3CCN(c4ccccc4F)CC3)c(C#N)cc2c1	1354621	FARQWAULLWIDBT-UHFFFAOYSA-N	436.512	3.695	30	40	IHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	9271938	HDSNRDRKRFPXDT-IFXJQAMLSA-N	429.494	3.523	30	40	IHEB	
COc1cc(/C=N/n2c(S)nnc2-c2n[nH]c3c2CCC3)ccc1OCc1ccccc1	9292592	JYKAZMJTGOJDGI-ZMOGYAJESA-N	446.536	3.915	30	40	IHEB	
CCOc1ccc(N(CCC#N)C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1	31683003	CKXZHBNYQVHWPU-UHFFFAOYSA-N	444.417	3.704	30	40	IHEB	
CC(C)[C@H](/N=C(\O)N1CCn2c1nc1ccccc12)/C(O)=N/[C@H](C(=O)O)c1ccccc1	82059670	SDNXPMNXCUDQGQ-OALUTQOASA-N	435.484	3.577	30	40	IHEB	biogenic
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OCC	409020872	UYPLBBRZVIBQGI-SFQUDFHCSA-N	441.281	3.957	30	40	IHEB	
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2O)S/C1=N/c1ccc(OC)cc1	409228639	BWRICKHVMJNOJC-POFMJUNKSA-N	429.454	3.942	30	40	IHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1cccc(C)c1	409409686	WKOJRGDRXITJJS-DHNNRRLOSA-N	446.503	3.732	30	40	IHEB	
CCOC(=O)c1ccc2c(c1)nc(SCc1nc3ccccc3c(=O)n1CC#N)n2CC	9120214	QRMHFRIFPKPDTP-UHFFFAOYSA-N	447.520	3.759	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1	9242602	IRTBLHTVGGQLHN-HSZRJFAPSA-N	444.487	3.885	30	40	IHEB	
CCCC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O	13306144	AIRFQCNXBBRVAM-SXZORUHJSA-N	431.539	3.566	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccn1	13711752	WQNKJRWKBKRGKQ-JOCHJYFZSA-N	437.540	3.789	30	40	IHEB	
C=CCn1c(SCC(=O)NCCN(CC)c2cccc(C)c2)nc2sccc2c1=O	18406430	MQUDJFWSRAMZDD-UHFFFAOYSA-N	442.610	3.687	30	40	IHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(C2CC2)nc2ccccc12	35306270	ICMVLVSUHBTGAW-UHFFFAOYSA-N	434.521	3.835	30	40	IHEB	
CC1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2C#N)CC1	36627865	TZVBDVVKIUWVAJ-QGZVFWFLSA-N	428.558	3.870	30	40	IHEB	
C=CCn1c(Cc2csc(NC(=O)[C@@H]3CCCN3Cc3ccccc3)n2)n[nH]c1=S	84670707	TUKGEUGZIPKDMN-KRWDZBQOSA-N	440.598	3.777	30	40	IHEB	
C=C(C)Cn1c(NCCC(c2ccccc2)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	96306453	IZKZIUTWTMBMPO-UHFFFAOYSA-N	429.524	3.634	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101301040	CZDYLJDXGCWRDW-SCQYRGFBSA-N	434.970	3.574	30	40	IHEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]1[C@H](c1ccccc1)[C@H](C#N)C(N)=O	102071757	FMCMZHJTXJQQCN-YSIASYRMSA-N	429.505	3.558	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1	102369283	GLLUVSGPEJEFLX-MOBKVPTQSA-N	446.507	3.577	30	40	IHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)o1	102771200	BKKPXRRSEIDRME-JZFJIDBXSA-N	447.491	3.620	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c1	102925964	VAUSENIJFDAUTF-UDOZCRMJSA-N	427.884	3.949	30	40	IHEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1	225848816	LPLBSICSLPJUDD-UHFFFAOYSA-N	447.582	3.720	30	40	IHEB	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)cc1	409017202	LHXGPGQNLDXTND-NDENLUEZSA-N	426.432	3.658	30	40	IHEB	
CCOC(=O)c1cs/c(=N/N=C/c2cc(OC)c(OC)c(OC)c2)n1-c1ccccc1	704243	GZXYSPLAJMYTIP-BXBPIDJQSA-N	441.509	3.676	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	6279747	SDIATCKDAFPGTG-LAUBAEHRSA-N	441.455	3.600	30	40	IHEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1ccc2c(c1)OCCO2	13114694	RBZJWRNKOYMISV-UHFFFAOYSA-N	441.484	3.928	30	40	IHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	19137929	SDYAYMNXLHAUMU-PGRDOPGGSA-N	437.492	3.770	30	40	IHEB	
C=CCN1CCN(C(=O)c2c[nH]nc2C)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19582414	UGYIQXKXSOJEPU-HSZRJFAPSA-N	428.536	3.714	30	40	IHEB	
COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc(OC)c1OC	20722527	VTWLKJJPYVTBLU-JEOXALJRSA-N	438.440	3.668	30	40	IHEB	
Cc1ccc(-c2cc(C(=O)N3CCC(NC(=O)c4ccc(C#N)cc4)CC3)[nH]n2)cc1C	49406589	YPIZBMFJHFPILA-UHFFFAOYSA-N	427.508	3.600	30	40	IHEB	
CC(=O)N1Cc2cc(C)ccc2OC2(CCN(Cc3ccc(C#CC(C)(C)O)cc3)CC2)C1	72394415	ILPYDOCYRMCLDB-UHFFFAOYSA-N	446.591	3.893	30	40	IHEB	
CSc1nc(N2CCN(CC(=O)c3ccccc3)CC2)c2c(c1C#N)CC(C)(C)OC2	95476033	MJOLMEANUFMBIN-UHFFFAOYSA-N	436.581	3.531	30	40	IHEB	
Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)c(C)c1	100919011	ZTQLHGRSHMZCRJ-UQQQWYQISA-N	438.534	3.780	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1	102520732	OLLYEWXPXUHWMU-JBCNATCCSA-N	426.488	3.598	30	40	IHEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1C[C@@H]1CCCO1	102864699	STKCCUIIKBQJLB-DRIIDJKOSA-N	427.884	3.949	30	40	IHEB	
C/N=C1/S/C(=C\c2cc(Br)c(OCC#N)c(Br)c2)C(=O)N1C	408850711	CVDMLDZJABOPSF-YEVUBHQRSA-N	445.136	3.646	30	40	IHEB	
C=CCOc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC	408891254	NNPUNPRGOINMFH-BOPFTXTBSA-N	443.322	3.793	30	40	IHEB	
CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3[C@H]4C=C[C@H](C4)[C@@H]31)C(=O)C(=O)N2c1ccccc1	8453230	MZQHFXGRJOXEQH-SUHAHPPJSA-N	441.483	3.536	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(O)c3)ccc2O1	9243561	DJZKXPWZFKUFPM-IQMFZBJNSA-N	442.471	3.889	30	40	IHEB	
C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O	9519103	WUHAUBZGDCIHCA-KRWDZBQOSA-N	443.507	3.663	30	40	IHEB	
C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)N(CCC#N)c1ccccc1	9669802	NLNFIUUQJQOGDV-CQSZACIVSA-N	426.933	3.740	30	40	IHEB	
COc1ccc(-c2nc(CN3CCN(c4ccc([N+](=O)[O-])cc4C#N)CC3)cs2)cc1	22374124	CVLJNNKOZZNWBD-UHFFFAOYSA-N	435.509	3.921	30	40	IHEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3cccc(SC)c3)c2C)c1	25963924	ICTRQHBOVVRKLL-UHFFFAOYSA-N	435.505	3.519	30	40	IHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccccc1SC	32777026	OPYIWQUZUPMJJD-UHFFFAOYSA-N	431.631	3.945	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1F	102647008	XBCFBCDXMWAPIA-ZFGYKHQWSA-N	425.456	3.607	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102803425	CFQSETHYORABNB-HOGKFDNTSA-N	449.482	3.933	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1	409145869	PAZFAOKCVMCZDB-APWDBTFUSA-N	431.448	3.705	30	40	IHEB	
O=C(O)c1nc(Cl)c(Cl)c(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1Cl	9631129	PMXBAQJYQCCHHQ-JFQJCAQQSA-N	433.591	3.823	30	40	IHEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1	13074515	XYAFCURLVNMLBC-UHFFFAOYSA-N	427.460	3.925	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c(OC)c1	13735913	CLEHWFRRVWNULV-JOCHJYFZSA-N	430.460	3.877	30	40	IHEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(Br)cc2)c2ccccc21	20722861	OETQSRAWMOAJRU-JOCHJYFZSA-N	447.292	3.892	30	40	IHEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1	24923757	LESNCYCTVZTFLK-FKRCVWNDSA-N	432.524	3.980	30	40	IHEB	
C=CCn1c(SCCc2ccc(OC(F)(F)F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	95459936	IIVOPVNXRMDWOA-CQSZACIVSA-N	447.504	3.600	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccncc1	102873124	VCQOOMXHHAWUJK-RYXQFPCESA-N	449.551	3.559	30	40	IHEB	
CCN(Cc1ccccc1)c1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	8687884	MTDUNNNMQVLSSY-XQNSMLJCSA-N	438.509	3.934	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(OC)cc1	9031696	NBDXGVYLXQUVCZ-CQSZACIVSA-N	438.509	3.988	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)cc1	9065062	UONCUVPUNTYCAH-HOGKFDNTSA-N	440.515	3.988	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)c1	9068243	IUUFXIBXPCWDEI-QFIPXVFZSA-N	430.460	3.877	30	40	IHEB	
Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1S(=O)(=O)Nc1ccc(F)cc1	9493903	MOLMRIPPTLIQLP-UHFFFAOYSA-N	445.497	3.607	30	40	IHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(c3cc(C)nc(C(C)C)n3)CC2)c1	12784737	AULFDLXJSQWKPK-UHFFFAOYSA-N	434.588	3.594	30	40	IHEB	
COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)Cn2cnc(C#N)n2)cc1	14143160	NBBQPEGIAOBAFF-HSZRJFAPSA-N	436.475	3.689	30	40	IHEB	
CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1	100566710	DCRFDHQSWQJQBT-BWAHOGKJSA-N	438.534	3.979	30	40	IHEB	
COc1ccc(Cn2nnnc2SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1	101264603	NKWUIIFCRWSGQQ-FYJGNVAPSA-N	435.553	3.703	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)c1	102697343	YJHGEIVCATZRBB-NHFXJNLRSA-N	428.916	3.722	30	40	IHEB	
C=CCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(Br)c1	224879299	VPWBPOGUAQRGIR-UHFFFAOYSA-N	442.331	3.856	30	40	IHEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(OC)cc2)C1=O	408813005	CRKIXTUIMNAGJJ-RCCKNPSSSA-N	442.496	3.692	30	40	IHEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OCC)c1	2055295	LCQXWJPOHCUGJR-QFIPXVFZSA-N	443.540	3.975	30	40	IHEB	
N#Cc1cccc(NC(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c1	3221642	ZMSZLLIOMQNMSR-INIZCTEOSA-N	425.539	3.788	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(F)c1	4767537	SWNBIJGPZMNYEY-DRWCTHJISA-N	441.499	3.925	30	40	IHEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1	6197085	YGAQKCHQQVDBPL-QGZVFWFLSA-N	425.466	3.930	30	40	IHEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1	20264205	CJXDIVARYRNKBS-NRFANRHFSA-N	426.513	3.989	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102803815	YTEWGZZRLYDOOD-NHFXJNLRSA-N	438.411	3.766	30	40	IHEB	
C[C@@H]1O[C@H]2CO[C@@H](C)O[C@H]2[C@H](C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)O1	102933551	NUIBXLWXNAKBGU-LWMGFCBLSA-N	446.540	3.811	30	40	IHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1	1450475	SCAYITLLVIBLGE-HXUWFJFHSA-N	438.411	3.922	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1	9334842	KCBSTCSDWREXNS-MRJHHRETSA-N	426.488	3.598	30	40	IHEB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1	20234378	DZEUVFVOAOJOEH-UHFFFAOYSA-N	449.532	3.904	30	40	IHEB	
COc1ccc(N2CCN(C(=O)COc3ccc(-c4ccc(C#N)cc4)cc3)CC2)cc1	23471550	VERYWXNJHHRWMH-UHFFFAOYSA-N	427.504	3.961	30	40	IHEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2C)cc1	32503845	CJYATLSOPLIWPT-YMYHBSLRSA-N	448.997	3.801	30	40	IHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)c1ccccc1	32634297	ZFHKBADKIMSTBD-WKUDHBJBSA-N	441.361	3.909	30	40	IHEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1	40069638	PYTZWWLVFVBIET-AWEZNQCLSA-N	434.945	3.986	30	40	IHEB	
O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)/N=C(\O)CCc2cccc(F)c2F)c1	84339127	XWFQIESYTSWANA-UHFFFAOYSA-N	449.229	3.914	30	40	IHEB	
C/C(=N\O)[C@@]1([n+]2ccccc2)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918650	GVQQNLKRJFAPTL-AAGMGPJBSA-O	425.593	3.814	30	40	IHEB	
C=CCOc1c(Br)cc(/C=C(\Sc2n[nH]c(CC)n2)C(=O)O)cc1OC	408632748	SCNBEYZSXRWPFQ-LCYFTJDESA-N	440.319	3.921	30	40	IHEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1OC	409021314	AWUDUXMGGOOQLS-DEDYPNTBSA-N	449.507	3.662	30	40	IHEB	
N#Cc1ccc(N2CC[C@H](C(=O)N[C@@H]3CCC[C@H]4CN(Cc5ccccc5)C[C@@H]43)C2)c(F)c1	588000144	PCQXMTPSUVYYKW-KELBGUDLSA-N	446.570	3.941	30	40	IHEB	
CC(=O)On1c(-c2ccccc2-c2nc3ccccc3n2OC(C)=O)nc2ccccc21	13219934	BNCYAPIJYVVECD-UHFFFAOYSA-N	426.432	3.670	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)ccc2N1S(C)(=O)=O	19683024	HTQLLXMTMAQKJV-ZDUSSCGKSA-N	438.534	3.645	30	40	IHEB	
Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)/N=C4/CCCN4C)cc3)coc2c1	36396908	VNMISYFBHJVDCU-FLFQWRMESA-N	425.510	3.735	30	40	IHEB	
C[C@@H]1CC[C@H]2[C@@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	61997588	ONGHYEJNIVIJGS-CMKLKCLWSA-N	445.003	3.987	30	40	IHEB	biogenic
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCOC)cc1OC	102860125	GOFORFKRMASBKY-MOBKVPTQSA-N	439.508	3.861	30	40	IHEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1C[C@H]1CCCO1	102864705	STKCCUIIKBQJLB-IXCJUEIHSA-N	427.884	3.949	30	40	IHEB	
N#CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1	226052148	WMXANNVDNOTBHJ-UHFFFAOYSA-N	425.554	3.935	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OC)cc2OC)C1=O	409052450	SRHJLYNGPLDDON-PDGQHHTCSA-N	439.489	3.565	30	40	IHEB	
CCOC(=O)COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c1	409068257	KUVAHWWZNJEETF-ZDQJFFFYSA-N	440.477	3.561	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1	6382184	VQJAXHIZWZMKKU-NRFANRHFSA-N	425.481	3.627	30	40	IHEB	
COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)n[nH]1	8565669	HNXPUBKQUGLRMH-WSDLNYQXSA-N	436.497	3.532	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2O)nc2sc3c(c2c1=O)CCCC3	8704578	ALWWFSWBBJDIIX-UHFFFAOYSA-N	427.551	3.959	30	40	IHEB	
COc1ccc(/C=C/C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1	14197835	VGVOCEHJQYTDAK-DHZHZOJOSA-N	433.464	3.822	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	18198032	WAMKCEXKGDBMSK-IVZQSRNASA-N	447.451	3.619	30	40	IHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32506427	JLOBUYMFRCKBEO-SQMCUVOGSA-N	434.505	3.743	30	40	IHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2	32776978	RXEFPQFYNVLHHO-UHFFFAOYSA-N	443.661	3.670	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1	33671679	BPOSQZXVLJVTMY-OOVCCDCVSA-N	441.524	3.650	30	40	IHEB	
Cc1ccccc1C(=O)/N=c1/c(C#N)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1	101083930	WMMHVAPAZLFBOI-FAJYDZGRSA-N	449.470	3.520	30	40	IHEB	
O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	102597588	CNPRLWWSVSNLDZ-GHNGSUTGSA-N	438.436	3.680	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccnc2)cc1F	102745742	FOKRAJGVXWDSGW-GHNGSUTGSA-N	439.468	3.929	30	40	IHEB	
CCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)cc2)C1=O	409208196	AEPVNYWXNQYAFA-NDENLUEZSA-N	435.505	3.700	30	40	IHEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12	2265312	PHDPVSXZOYNNIS-IXORVSQSSA-N	429.528	3.643	30	40	IHEB	
C=CCNC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	12338503	ZQUWMGLBLODDJD-OVKIHRCZSA-N	434.495	3.999	30	40	IHEB	
COc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C2	13568628	DXDOUAXFBQHRBU-PBHICJAKSA-N	437.492	3.725	30	40	IHEB	
COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)ccc1OCC#N	16767770	YABRVLNQTVSKHJ-FLUIGGAXSA-N	432.835	3.974	30	40	IHEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2	16779326	VEUSKZRMDWZUKH-KRWDZBQOSA-N	437.521	3.977	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)ccc2N1S(C)(=O)=O	19683022	HTQLLXMTMAQKJV-CYBMUJFWSA-N	438.534	3.645	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	19805273	VXMVFCSTOHVOMA-HXUWFJFHSA-N	444.484	3.779	30	40	IHEB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1	23844421	RKFYXZNKNPFMRE-SFHVURJKSA-N	428.316	3.704	30	40	IHEB	
CN(CCCNC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1)Cc1ccccc1	32766124	VNJSRDAGPNFTRX-UHFFFAOYSA-N	447.539	3.661	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)c1	102609884	OMSCTIGRMAPILS-NHFXJNLRSA-N	434.404	3.818	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1	2312181	VMEDORDYCWUCMO-CQSZACIVSA-N	439.230	3.997	30	40	IHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(OCC)c(OC)c1	2487265	WGTKKMVXJWPBBL-PKOBYXMFSA-N	430.526	3.862	30	40	IHEB	
COP(=O)(OC)[C@@]1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21	3095793	JZKXEBRUUSJKMP-SFHVURJKSA-N	441.829	3.623	30	40	IHEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1F	9374713	PTEBZMTYPSNBPC-IBGZPJMESA-N	432.517	3.814	30	40	IHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1	9380613	NXEBPCQSOVCLBP-GOSISDBHSA-N	425.397	3.881	30	40	IHEB	
COc1cc(NS(=O)(=O)c2ccc(C#N)cc2)c(OC)cc1NC(=O)c1ccccc1	9508283	GTUFIEOYZQKOSG-UHFFFAOYSA-N	437.477	3.629	30	40	IHEB	
CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1cccs1	13043474	CTJHMQCQCVUWDN-XLYLYLGSSA-N	429.548	3.977	30	40	IHEB	
CCCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	13777912	QTDBQJCWRSKMGO-LHLOQNFPSA-N	431.521	3.822	30	40	IHEB	
CSc1nc(C2CC2)cc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)c1C#N	26985354	XFKMIJPBGSALIN-UHFFFAOYSA-N	426.885	3.571	30	40	IHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cc([N+](=O)[O-])ccc1O)c1cccs1	85409776	IKOULFQYMGFLKW-AWEZNQCLSA-N	429.435	3.601	30	40	IHEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1	102170223	ZIUOEHODTLSIQT-NHFXJNLRSA-N	428.554	3.766	30	40	IHEB	
CCO/C(O)=C1/C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	102436751	JEISALBHELUSEQ-DAMBIUFKSA-N	447.241	3.820	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(OC)c2OC)c1	102553073	DKOUJTYWEQWMNS-JBCNATCCSA-N	446.459	3.734	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1Cl	102930186	MOIGSVDYISBLSX-NHFXJNLRSA-N	428.916	3.722	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C	169693470	PBXIKDOGPGSDNF-FKFGOPAYSA-N	425.525	3.950	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCCN(C)c2ccccc2)cc1)S(=O)(=O)c1ccccc1	224377918	WOGGSRQCEZUXMG-UHFFFAOYSA-N	449.576	3.934	30	40	IHEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)s1	224882780	UIEZEDCBXIHUJS-UHFFFAOYSA-N	447.007	3.655	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1)S(=O)(=O)c1ccc(OC)cc1	260561511	IKZGWLOBPQMJHB-IBGZPJMESA-N	442.581	3.944	30	40	IHEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c1	408612269	UTVMMDABGHVNRG-UHFFFAOYSA-N	429.325	3.963	30	40	IHEB	
CCOc1cccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c1O	408929164	HWUAGJGFDBGMGP-BRNMAAFJSA-N	439.537	3.861	30	40	IHEB	
C=CCOc1c(Br)cc(/C=C2/C(=O)N(C)C(=S)N2C)cc1Br	409034039	GXAUHJAGXNZVSO-WQLSENKSSA-N	446.164	3.806	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CCC)CCC)C2=O)cc1OC	409215423	YOOHEEHWHAZYBH-RGEXLXHISA-N	432.542	3.945	30	40	IHEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1	2227991	BOTOINWJNYGGCQ-HXUWFJFHSA-N	429.524	3.595	30	40	IHEB	
Oc1c(Br)cc(/C=N/NC(=S)Nc2cccnc2)cc1Br	6189534	CBRSEWIZZNVBHF-UBKPWBPPSA-N	430.125	3.633	30	40	IHEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)N[C@@H](C)c2ccccc2)S1(=O)=O	20085729	YKMRVBDVIBQALK-INIZCTEOSA-N	442.537	3.648	30	40	IHEB	
O=C1C(=O)N(CCO)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1	102801014	NHKFNOLACNFJNN-IBOXJLQUSA-N	436.689	3.517	30	40	IHEB	
Cc1cc2nc(C/C(=N/O)c3ccncc3)c(C/C(=N/O)c3ccncc3)nc2cc1C	104241356	KDQHIKAXLQVUFZ-NAZWXXJZSA-N	426.480	3.879	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1	6601498	ILDJOVIXHQQKJO-OAQYLSRUSA-N	425.481	3.627	30	40	IHEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1cccc(F)c1	12585417	DWTBAPPZUWJKHH-JOGXUEJDSA-N	429.473	3.593	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccc(OCC)c3)=C(O)C(=O)N2CCN(C)C)cc1	16733790	PDVZHJLKCIPEOB-JOCHJYFZSA-N	438.524	3.624	30	40	IHEB	
C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3c(F)cccc3Cl)sc2c1	16778600	UWZZOOXIDBJZOD-UHFFFAOYSA-N	425.894	3.805	30	40	IHEB	
N#CCc1ccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	23258014	OXNWUDGNVVFFAT-SANMLTNESA-N	441.575	3.900	30	40	IHEB	
CN1C[C@@H](c2ccc(C#N)cc2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12	36382173	UUCOFJBOCYGMSM-PUUVEUEGSA-N	435.483	3.697	30	40	IHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1F	101316346	JTSBLZCBSZDXSN-YIILKADPSA-N	441.499	3.925	30	40	IHEB	
O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102895959	ICHVKHKEWRNKHM-WOOAAIBNSA-N	446.375	3.524	30	40	IHEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1	107702997	LFGWAOCHIUYATN-KEBDBYFISA-N	437.319	3.754	30	40	IHEB	
CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(COC)c2C#N)sc(C)c1C	408600494	ZYWMMVSIOFMYFP-UHFFFAOYSA-N	433.555	3.994	30	40	IHEB	
COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)OC(C)C)cc3)S2)cc1	409186390	BLGFVJSBFSDFQH-UNOMPAQXSA-N	426.494	3.917	30	40	IHEB	
C#CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC	409299290	ZGAWTGISSZAETB-UHFFFAOYSA-N	440.297	3.760	30	40	IHEB	
Cc1ccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1	409351755	WNZXJHQABMVHTR-UHFFFAOYSA-N	430.420	3.780	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cnccn1	2323284	CNAGDUINZZEEKK-UHFFFAOYSA-N	445.346	3.723	30	40	IHEB	
C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1	2622674	HBTOYNLTBSWHKA-UHFFFAOYSA-N	448.614	3.749	30	40	IHEB	
Cc1ccc(N[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCCC1	12607577	FXKYEEPLTNTUFZ-GOSISDBHSA-N	440.569	3.871	30	40	IHEB	
COc1ccc(-c2nnc(SCC(=O)N(C)CCC#N)n2C2CCCCC2)cc1OC	13135001	WPCCGXADOOFTQY-UHFFFAOYSA-N	443.573	3.932	30	40	IHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Cl)c1	13482740	MCQCVMPSGLKXNX-LWLIDHTLSA-N	431.916	3.905	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c([nH]c3ccccc32)c1=O	16890464	SOOSMZZOOGJFLX-UHFFFAOYSA-N	447.520	3.753	30	40	IHEB	
CN1C[C@H](c2ccc(C#N)cc2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12	36382172	UUCOFJBOCYGMSM-AIGMYPEUSA-N	435.483	3.697	30	40	IHEB	
CC(=O)c1cccc(O[C@H](C)/C(O)=N/S(=O)(=O)c2ccc(Br)s2)c1	63435670	SLYQMUGMRIOVFJ-SNVBAGLBSA-N	432.317	3.826	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC	409174124	LKKSNLVUBKHQBE-MOSHPQCFSA-N	436.489	3.691	30	40	IHEB	
N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1	1888875777	LYHUITAXIGVDCS-UHFFFAOYSA-N	435.519	3.820	30	40	IHEB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C2=O)c1	9263311	HQIFTJRYODGYSF-UDWIEESQSA-N	426.432	3.658	30	40	IHEB	
COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)cc1	9348507	NUGOVBIDPLOYPS-OAQYLSRUSA-N	428.448	3.848	30	40	IHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1cccc(OC)c1	9569627	KWWJGDRBSBPUDA-QGZVFWFLSA-N	425.510	3.617	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2c(N(CCC)CCC)nc3ccccn3c2=O)SC1=S	13514356	LROGWQJFAJICHV-PEZBUJJGSA-N	428.583	3.708	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccccn2)C1	19015797	SVOKDIUHCGTTLE-HHHXNRCGSA-N	440.547	3.911	30	40	IHEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O	32505027	CCKJZFPWJGSZFP-UHFFFAOYSA-N	432.929	3.862	30	40	IHEB	
O=C1C[C@@H](/C(O)=N/c2nc(-c3ccccn3)n[nH]2)CN1Cc1cccc(C(F)(F)F)c1	40154826	ZIFQHXQSHVDCLY-CYBMUJFWSA-N	430.390	3.522	30	40	IHEB	
C=CCNC(=S)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1	225925480	FALKYSZJZGYEHG-UHFFFAOYSA-N	428.565	3.989	30	40	IHEB	
COc1cc2c(cc1OC)C1=CC(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)N1CC2	4084366	XTWOQEJDTAFRFV-SFHVURJKSA-N	425.481	3.643	30	40	IHEB	biogenic
CCCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(CC)CC)c1	6783495	LVTBDBFQBFVJSO-MRJHHRETSA-N	426.513	3.832	30	40	IHEB	
C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1cccs1	8834254	MLZLCDMDNSJMMB-CBNHHMLQSA-N	449.604	3.965	30	40	IHEB	
COc1cccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(Cl)cc3)S2)c1	9059198	XSSKXJDHFLHRAH-VJUVOTIISA-N	430.917	3.689	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	9187847	CZDYLJDXGCWRDW-XCJAOTHZSA-N	434.970	3.574	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(Cc2ccccn2)CCO1	19016021	DFCSDZQNVNOOJT-VWLOTQADSA-N	433.577	3.926	30	40	IHEB	
C=CCn1c(SC[C@@H](O)COc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1	32750917	TYGXPOWONFEQSF-OXJNMPFZSA-N	443.500	3.648	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1	101287307	XEFBMOBEGUPPQZ-ZHHPLPSFSA-N	434.536	3.933	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1OC	102804007	XITPQAQUCBVINP-MRJHHRETSA-N	434.448	3.935	30	40	IHEB	
CCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(OCC)c2)c2nc3ccccc3nc12	2246710	RKWZZRJBOWWUCZ-MZJWZYIUSA-N	446.511	3.683	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9271418	FWTBFNZNURRRLQ-MRJHHRETSA-N	449.463	3.714	30	40	IHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC[C@@H]2CCCO2)cc1	9882692	ZDSQGGBBTKWTHK-NFCNUSAFSA-N	435.553	3.525	30	40	IHEB	
COc1ccccc1OCc1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)o1	19928455	GBNUZFGGKCEGOE-UHFFFAOYSA-N	430.873	3.913	30	40	IHEB	
C#Cc1cccc(NC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1	23009766	RWUIJDNOAWVXQJ-UHFFFAOYSA-N	431.473	3.775	30	40	IHEB	
C=CCN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2c(s1)CCCC2	23653622	KKFLPUSNPYWJFI-UHFFFAOYSA-N	428.514	3.600	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1	35079471	OKVQXVAYKDDNCZ-RWEYRTKBSA-N	429.488	3.780	30	40	IHEB	
C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21	408606915	MOLSAEGYAQQKJC-UHFFFAOYSA-N	431.279	3.573	30	40	IHEB	
C/C(=N\Nc1nc(=Nc2cccc(Cl)c2)nc(N2CCOCC2)[nH]1)c1ccc(F)cc1	408841395	ITUKNMRUIJTYNJ-CCVNUDIWSA-N	441.898	3.502	30	40	IHEB	
COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OC	409049892	YNIHQCQPIKFOEH-WBMDGCLESA-N	438.483	3.930	30	40	IHEB	
CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCOC	8740757	UHBWEDUZRIWZKL-NRFANRHFSA-N	425.481	3.627	30	40	IHEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1	8900181	BJYVWVXOWCPMDG-NRFANRHFSA-N	435.480	3.934	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2	9540809	OCAPOSCPMFRKID-JOCHJYFZSA-N	446.434	3.770	30	40	IHEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	11913823	RACZKQLAVFTJKK-CTNGQTDRSA-N	439.533	3.575	30	40	IHEB	
C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1	12140166	CQWMOSMLUPJURU-NRFANRHFSA-N	442.512	3.935	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)o1	17180710	PLOXLVMXQJHVRQ-NRFANRHFSA-N	426.513	3.905	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(N(C)C)cc2)cc1OC	18200919	GLOLKAKEVAKXBQ-OSPHWJPCSA-N	445.523	3.777	30	40	IHEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1	102856460	MFZSXZMDUVZJET-DWEDTRNSSA-N	442.855	3.849	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccnc1	102879229	OXIMEHCGEAYRPF-JOEKOPGZSA-N	449.551	3.559	30	40	IHEB	
C=CCn1cc(CN2CCC[C@@](C[C@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)O)C2)c(C)n1	245227804	VUYUDIDMLKQTLW-QPPBQGQZSA-N	440.519	3.767	30	40	IHEB	
CN(C)c1nc(N/N=C/c2cc(Br)ccc2O)nc(Nc2ccc(F)cc2)n1	408720681	CAPGMBJRLLQKGN-UFFVCSGVSA-N	446.284	3.734	30	40	IHEB	
COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCC(N)=O	408914781	XQJPOFKFPILLOO-RVFNTIOESA-N	425.510	3.572	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2sc(C)c(C)c2c1=O	2375826	HPHGXVIADVOMMI-UHFFFAOYSA-N	443.550	3.778	30	40	IHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(OCC)c(OC)c1	2487263	WGTKKMVXJWPBBL-MJGOQNOKSA-N	430.526	3.862	30	40	IHEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)N[C@H](C)c2ccccc2)S1(=O)=O	20085731	YKMRVBDVIBQALK-MRXNPFEDSA-N	442.537	3.648	30	40	IHEB	
COc1cc(/C=C2\Oc3c(CN4CCCC4)c(O)cc(C)c3C2=O)cc(OC)c1OC	20573772	BPNRYMZPCGSJCN-ZDLGFXPLSA-N	425.481	3.938	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)N2CCCCCC2)nnc1[C@H]1COc2ccccc2O1	21603089	PBCICYHUOGECBU-QFBILLFUSA-N	428.558	3.860	30	40	IHEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3F)c2)C1	32860236	HFTJACFUCHXKGM-HZPDHXFCSA-N	430.501	3.721	30	40	IHEB	
COC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C#N	35288606	GWJBOBPFDIPMRJ-UHFFFAOYSA-N	437.477	3.641	30	40	IHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)cc1	100200019	XJZVAJBZILSCMI-AKDCFKOXSA-N	430.460	3.510	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)nc2ccccc21	9202370	BODVWSKLGRONSJ-UHFFFAOYSA-N	441.578	3.910	30	40	IHEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccco1	9373619	OLOZNZYVQUWYGV-DEDYPNTBSA-N	430.442	3.833	30	40	IHEB	
Cc1cc(C(=O)CSc2nc(N)c(C#N)cc2C#N)c(C)n1-c1ccc2c(c1)OCO2	16678050	RENJKIAXMXDWNY-UHFFFAOYSA-N	431.477	3.518	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccs3)ccc2O1	17250756	VJJLGPAVXCRHRM-YCRPNKLZSA-N	449.532	3.937	30	40	IHEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)c1	24302963	ODOLGBJAGBQFSR-UHFFFAOYSA-N	447.488	3.561	30	40	IHEB	
N#Cc1nc(-c2ccccc2)oc1N/N=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1	27025030	KRJPJMNLTGWZGI-CFRMEGHHSA-N	433.449	3.567	30	40	IHEB	
CC(=O)c1ccc(NC(=O)COc2nc(N3CCCC3)c3c(c2C#N)CC(C)(C)OC3)cc1	71280575	RFQUJSYGXUBJEP-UHFFFAOYSA-N	448.523	3.625	30	40	IHEB	
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2cccc(-c3cccc(OC)c3)c2)C1=O	72391016	ZQBBMXIDTDVBGF-ZCYQVOJMSA-N	448.563	3.557	30	40	IHEB	
CCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)cc2)n(C)c1=O	97954673	BBGWZYSZWVTYMO-UHFFFAOYSA-N	439.560	3.808	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(Cl)ccc21	100874289	YGSODZISZVVQEC-LNVKXUELSA-N	425.897	3.937	30	40	IHEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1cccc(Cl)c1	408739890	BLVZBZOVNVCRHB-IEEVUCOHSA-N	436.718	3.869	30	40	IHEB	
CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)OC)c(OC)c3)S2)cc1	408752254	HCPYWTCEKSNZTR-UNOMPAQXSA-N	426.494	3.701	30	40	IHEB	
Cc1ccc(COc2c(C=Nn3c(O)nc4ccccc4c3=O)cccc2[N+](=O)[O-])cc1	409356449	GTXHDZNOIGMLJV-UHFFFAOYSA-N	430.420	3.780	30	40	IHEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nc(N)c32)cc1OC	702469	ZMOOEYPNPQREIY-INIZCTEOSA-N	426.542	3.999	30	40	IHEB	
Cc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(C)n1-c1ccccc1	9296453	PTBVEUAMSYWJFO-KOEQRZSOSA-N	430.560	3.926	30	40	IHEB	
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	9428731	NXJRHVBQBNVSBW-SFHVURJKSA-N	433.291	3.708	30	40	IHEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1	9514812	NJMHUSWJUZYWTC-UHFFFAOYSA-N	445.500	3.948	30	40	IHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nnc(SCc2ccc(F)cc2)s1	13005946	DCYGYYODFXHLGX-UHFFFAOYSA-N	443.529	3.718	30	40	IHEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1cc2c(cc1Br)OCCO2	24946972	VWYRUWREJVRSQQ-UHFFFAOYSA-N	433.306	3.519	30	40	IHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)c1ccccc1	32635031	ADTWMWCABZDUMY-TWPDKZRQSA-N	441.361	3.909	30	40	IHEB	
C[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	59478102	BIQQJSWPUILQKQ-HSEOJAKWSA-N	446.588	3.662	30	40	IHEB	
N#Cc1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)sc2c1CCC2	100587424	BAHMICKIMLJWAN-FEBSWUBLSA-N	429.501	3.672	30	40	IHEB	
CCOC(=O)c1sc(=S)n(CC)c1/N=C(\O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	2315164	ATYJTWKSEWBFBR-UHFFFAOYSA-N	426.432	3.928	30	40	IHEB	
CCOC(=O)N[C@@]1(C(F)(F)F)C(=O)N(c2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2	2426111	JFENQPZWHFSQDD-LJQANCHMSA-N	428.382	3.863	30	40	IHEB	
CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O	8917889	FMQMPHDZDWSSTG-CROSZVBWSA-N	428.437	3.659	30	40	IHEB	biogenic
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(C)o1	9271535	FMHWTLKYINHFSZ-GHNGSUTGSA-N	431.558	3.815	30	40	IHEB	
CC[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12856255	KIMCLMDOCILTKI-IBGZPJMESA-N	443.594	3.556	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)O)CC(=O)N2CCc2ccccc2F)cc1	100129094	OSWPRHJVGVINAC-IPVOUAOMSA-N	444.484	3.651	30	40	IHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)c1	100553721	QTJFLUOEJMVMBX-XQGFMXRMSA-N	430.460	3.510	30	40	IHEB	
Cc1ccc(C)c(N2N=C(C(=O)/C=C3\NCCc4cc5c(cc43)OCCCO5)CCC2=O)c1	100936192	MYDDYGAKGGGOMO-QNGOZBTKSA-N	445.519	3.703	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102690351	JDWYEHXOQPVOND-NHFXJNLRSA-N	428.916	3.722	30	40	IHEB	
C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	220250188	WQYIXVMJYPMUHI-LBPRGKRZSA-N	426.325	3.853	30	40	IHEB	
CCOc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1ccc(F)cc1	408859394	WVNPLWBOJCXLOE-ZVBGSRNCSA-N	426.311	3.733	30	40	IHEB	
CCOC(=O)COc1ccccc1/C=C1/SC(=Nc2ccc(OCC)cc2)NC1=O	408955046	VNNUAMMODLXCME-CPNJWEJPSA-N	426.494	3.919	30	40	IHEB	
N#Cc1ccccc1COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl	409401282	AYQMJHDZFKZENO-WWLNLUSPSA-N	431.879	3.932	30	40	IHEB	
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	845127	UYQFLKQMJMBQGN-QMMMGPOBSA-N	438.307	3.559	30	40	IHEB	
Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1	2438872	XRPXNBZIULILJP-VULFUBBASA-N	428.496	3.817	30	40	IHEB	
CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C#N)cc1	9026484	WUVFCACZXMAFNS-UHFFFAOYSA-N	437.525	3.508	30	40	IHEB	
CCOc1cc(/C=N/N=C2/C(=O)Nc3ccccc32)ccc1OCc1ccc(C(=O)OC)o1	9589104	LJFSWGUBXXPLPP-DHRITJCHSA-N	447.447	3.819	30	40	IHEB	
O=C(OCC#CCSc1ncnn1-c1ccccc1)c1ccc(Br)cc1	9592526	TYAHNEUZPZALKJ-UHFFFAOYSA-N	428.311	3.982	30	40	IHEB	
N#CCCN(CCC#N)Cc1ccc2c(O)c(CN(CCC#N)CCC#N)ccc2c1O	31342848	HDRKOCPBVISWHT-UHFFFAOYSA-N	430.512	3.510	30	40	IHEB	
C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc(OC)c(OC)c1	32604102	XPUAPRULHJUWOU-UHFFFAOYSA-N	438.553	3.865	30	40	IHEB	
COc1ccc(N2C(=O)C(=O)/C(=C(\N)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	78549585	OQKUDHRBMCVDTG-JAGAYZLESA-N	429.432	3.630	30	40	IHEB	
C=CCn1c(Cc2csc(NC(=O)[C@H]3CCCN3Cc3ccccc3)n2)n[nH]c1=S	84670710	TUKGEUGZIPKDMN-QGZVFWFLSA-N	440.598	3.777	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	102674063	ISLHRHZWFSGYIO-YMYHBSLRSA-N	448.997	3.964	30	40	IHEB	
C#CCCC1(CCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCCc2ccc(F)cc2)N=N1	1615612275	GBLDBVCREZCNNU-HSZRJFAPSA-N	446.526	3.794	30	40	IHEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)c3ccc(Br)cc3)S2)cc1	1247617	JKGGMVQHLCKETR-LASGFXPTSA-N	446.326	3.652	30	40	IHEB	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)c(O)c(OC)c2)cc1	1478118	DARKPTVOGIYJIT-DJKKODMXSA-N	435.303	3.975	30	40	IHEB	
O=C(COC(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F)Nc1cc(Cl)cc(Cl)c1	3334300	JPSNQUISIHBGNV-LQPUYASZSA-N	439.217	3.585	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Cl)c1	4767725	MCQCVMPSGLKXNX-WILYLXEWSA-N	431.916	3.905	30	40	IHEB	
CCc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(Br)cc3)C(=O)NC2=S)cc1	9323907	UNHXCVDFLHNTQU-XYHOIZSOSA-N	430.327	3.778	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1	9328229	DRCDWBRFGMKXIZ-NRFANRHFSA-N	425.481	3.794	30	40	IHEB	
C[C@@H](OC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)C(=O)NC1(C#N)CCCCC1	9463665	LOLLSUZMIQHRCF-QGZVFWFLSA-N	432.476	3.640	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nc2ccccc21	11651110	FNTVIZFSNMRNPP-HNNXBMFYSA-N	444.582	3.592	30	40	IHEB	
COc1ccccc1N/N=C1\C(=O)N(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)N=C1C	12275808	UGDMZERNVABDGD-NKFKGCMQSA-N	436.453	3.918	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccncc1	12466027	TWUCAWWJHXNKBT-QFIPXVFZSA-N	437.540	3.789	30	40	IHEB	
CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)C[C@@H]1COc2ccccc2O1	12793321	CMUKOSAVMJJHKK-JKSUJKDBSA-N	425.554	3.845	30	40	IHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCn3c(=O)oc4ccccc43)c2)c1	12914695	ZOJJJQDERBBWSO-UHFFFAOYSA-N	440.455	3.810	30	40	IHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1	32604031	ABKAZCACGUHHPK-UHFFFAOYSA-N	440.525	3.791	30	40	IHEB	
COc1cc(/C=N/N2C(=O)CSC2=S)cc(Cl)c1OCc1ccccc1C#N	35074293	XRBIYFMNOANBOA-LSFURLLWSA-N	431.926	3.993	30	40	IHEB	
CCOC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2)CC1	59599874	UNLDFCQBXMCKNU-OOAXWGSJSA-N	434.462	3.812	30	40	IHEB	
O=S(=O)(/N=C(\O)CSc1ccc(Br)cc1)c1ccc2c(c1)OCCO2	95350664	RAMWLJBEVDIUKZ-UHFFFAOYSA-N	444.328	3.658	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1	102724131	XNALBUYRWPDUKZ-NHFXJNLRSA-N	427.932	3.889	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1	225550049	WKIFCYLKWDETET-INIZCTEOSA-N	434.945	3.944	30	40	IHEB	
COC(=O)c1ccc([S@](=O)(O)=NCCNc2nc3c(C)c(C)ccc3cc2C#N)cc1	409415995	HBZGYRFDJRMVNQ-UHFFFAOYSA-N	438.509	3.922	30	40	IHEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCC(O)(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2	8791279	OUNZEIYMOPNVQS-TZAYDYSPSA-N	439.596	3.583	30	40	IHEB	biogenic
COc1cccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCCN(C)C)c1	13729964	ODUWZOPPJAVEPA-JOCHJYFZSA-N	433.508	3.707	30	40	IHEB	
NC(=O)COc1ccccc1/C=N/n1c(-c2cc3ccccc3o2)nc2ccccc2c1=O	13881453	MVKHTTRYCXYQQK-MZJWZYIUSA-N	438.443	3.556	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1	16700326	IYKKERYJQCBCJR-QFIPXVFZSA-N	438.524	3.542	30	40	IHEB	
C=CCN1CCN(C(=O)CCn2cccn2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19015212	QEFMFFPJNDPASI-VWLOTQADSA-N	442.563	3.656	30	40	IHEB	
Cc1ccccc1OCC(=O)N1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1	21799505	BBCQUXOUEVXXFJ-VAWYXSNFSA-N	428.492	3.753	30	40	IHEB	
COc1ccc([N+](=O)[O-])cc1/C=N\Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1	38780390	JUMNNLCSWAOSBY-HAHDFKILSA-N	448.487	3.968	30	40	IHEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O	100006135	FMCMZHJTXJQQCN-HOJAQTOUSA-N	429.505	3.558	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	101303105	DBLBXGQHUZWWIB-SJYAKKJOSA-N	448.997	3.570	30	40	IHEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102804645	RWNIKUIKNBHXKZ-MOBKVPTQSA-N	446.434	3.614	30	40	IHEB	
N#Cc1cc(N2CCC[C@@H](n3ccnc3)C2)cc(N2CCC[C@@H](n3ccnc3)C2)c1[N+](=O)[O-]	610276245	FREZPBHECDVIJR-WOJBJXKFSA-N	446.515	3.542	30	40	IHEB	
C=CCNC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	8781812	ZQUWMGLBLODDJD-MQSUGXTHSA-N	434.495	3.999	30	40	IHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC	9478788	HSSJJBSNXKUCBG-UHFFFAOYSA-N	440.525	3.791	30	40	IHEB	
CCOc1ccccc1-n1c(SCC(=O)N[C@](C)(C#N)C2CC2)nc2ccccc2c1=O	9495805	ZRKHWAKNCXUCKZ-XMMPIXPASA-N	448.548	3.685	30	40	IHEB	
COc1ccc(C(=O)O/N=C/c2ccc(S(=O)(=O)c3ccc(Cl)cc3)nc2)cc1	12951870	PODWUDNADKMSHK-YDZHTSKRSA-N	430.869	3.767	30	40	IHEB	
N#Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)c1	15738987	ZTLLDHJKPKDVQL-UHFFFAOYSA-N	425.897	3.942	30	40	IHEB	
CN1/C(=C\C(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C(C)(C)c2ccccc21	18067285	MHQMOIDGFAPQLH-UNOMPAQXSA-N	449.475	3.720	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccco1	20290427	XSGYZAHRSIXGKM-KSFYIVLOSA-N	438.524	3.913	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(C)ccc21	100874064	SJUCMVMOHAKSQL-FCQUAONHSA-N	443.594	3.969	30	40	IHEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccccc2F)C(C#N)(C#N)[C@H]1c1ccc(C)cc1	100914876	IEEUZSVOEVZJAU-HKBOAZHASA-N	448.450	3.823	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	102866195	CURLYDSYIUTRAQ-YDJIHCHBSA-N	431.404	3.625	30	40	IHEB	
N#CC1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1	226077915	KENHTPLEUJFORF-INIZCTEOSA-N	443.956	3.935	30	40	IHEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCN(c4ccccn4)CC3)c(C)c12	9134132	WAXMCVXXMKCKCQ-UHFFFAOYSA-N	447.535	3.651	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1Cl	9333732	LQOYPPUOANNNKX-LFVOPCPISA-N	449.334	3.985	30	40	IHEB	
C=CCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1	11914092	SBSPDWCFYWIFJB-JOCHJYFZSA-N	435.480	3.848	30	40	IHEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccc(C(C)=O)cc4)CC3=O)n2)cc1OC	13688001	AFGJJSUXSDNDCP-UHFFFAOYSA-N	435.505	3.747	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc([N+](=O)[O-])c1	20171473	JJRUZSIACDAMHE-HXUWFJFHSA-N	441.484	3.806	30	40	IHEB	
C#CCNC(=O)c1ccccc1NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	58309236	FAHQXKKCIKQBNZ-UHFFFAOYSA-N	437.399	3.707	30	40	IHEB	
Cc1cccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)c1	101034518	VRRHCSORRWMLAV-FAJYDZGRSA-N	449.470	3.520	30	40	IHEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101309966	DBTCSWWANGOOKC-DGMLXKACSA-N	428.579	3.538	30	40	IHEB	
COc1cc2c(cc1OC)[C@H]1c3ccccc3[C@](C#N)(C2)N(C(=O)c2ccccc2)[C@@H]1O	102979885	CINWENVJZDGYQE-LGPLSSKUSA-N	426.472	3.585	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCCOc2ccccc2C(C)(C)C)cc1)S(C)(=O)=O	223688820	VQNLXQWVYGLMJD-UHFFFAOYSA-N	430.570	3.745	30	40	IHEB	
CCNC(=O)c1ccc(/N=C2\C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)cc1	226757556	LSRGKNOZTSJZMU-GNVQSUKOSA-N	438.531	3.920	30	40	IHEB	
CCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)O)c1	409061623	YOOTXUXESOKBEV-CZZIWQEQSA-N	427.438	3.926	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c([N+](=O)[O-])c1	409317945	SFWHAZLNQIXJTC-UHFFFAOYSA-N	445.273	3.911	30	40	IHEB	
C=CCc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	1284804	LRRDKNLLZBTYGS-UHFFFAOYSA-N	429.523	3.690	30	40	IHEB	
COc1ccc(/C=N/n2nnc(C(=O)NCc3ccccc3)c2OCc2ccccc2)cc1	1417741	LQBSSLSLWZUSLJ-WPWMEQJKSA-N	441.491	3.678	30	40	IHEB	
Cn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1	8635898	GTMAFVSMEDINHT-WWNPGLIZSA-N	440.551	3.958	30	40	IHEB	biogenic,in-vitro
C=CCn1c(SCC(=O)Nc2cccc(O)c2)nc2sc3c(c2c1=O)CCCC3	8704579	SUMCOVSNXDREJC-UHFFFAOYSA-N	427.551	3.959	30	40	IHEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)c1	9271367	PYJCVYSHVCTMHH-YDJIHCHBSA-N	428.554	3.910	30	40	IHEB	
C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)nnc1C1CCCCC1	9457469	WMNADBBBPXZMEM-UHFFFAOYSA-N	445.564	3.840	30	40	IHEB	
COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccccc4)n3N2C(C)=O)cc1OC	9737521	LEMJBVSGATZIQY-UHFFFAOYSA-N	436.493	3.510	30	40	IHEB	
C[C@H]1Cc2cc(C3=NN/C(=N\c4ccccc4Cl)SC3)ccc2N1S(C)(=O)=O	12919044	UXJMRWLUNATFLU-LBPRGKRZSA-N	434.974	3.779	30	40	IHEB	
CN/C(=N/c1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	13370800	FVERHLBWTIPBQD-MRXNPFEDSA-N	448.342	3.730	30	40	IHEB	
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3sccc3C#N)c2)cc1	14626717	VYYFZENQDWLKOV-UHFFFAOYSA-N	427.507	3.706	30	40	IHEB	
Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1	19929602	ROEJOQQGDOEYMB-QFIPXVFZSA-N	437.540	3.707	30	40	IHEB	
Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1/N=C/c1ccc(O)cc1	27788731	JOSVYOWEKBVIRC-AUEPDCJTSA-N	435.431	3.924	30	40	IHEB	
Cn1ccnc1C[C@@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1	89761408	HCUIHPZPPUNMBG-KRWDZBQOSA-N	425.602	3.905	30	40	IHEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102864009	MHEMLEWNMBLNMN-NHFXJNLRSA-N	438.436	3.662	30	40	IHEB	
Cc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1C	408739938	BVRJXJMIGIKGLP-PPAWOMOGSA-N	430.327	3.832	30	40	IHEB	
C#CCOc1c(CC=C)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC	408987272	FLQWVLMQXVQLMQ-QNGOZBTKSA-N	444.487	3.665	30	40	IHEB	
C=CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409277823	CFCJXSMZMHJNNC-UHFFFAOYSA-N	443.257	3.823	30	40	IHEB	
C=CCOc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409405183	NAPMLCMYJSEROS-GVAFMPQTSA-N	435.705	3.808	30	40	IHEB	
O=C(O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C/c1ccc3c(c1)OCCO3)C2=O	1081796571	GCYGIKPBJWPCAY-LASGFXPTSA-N	445.427	3.781	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)c1	8988178	LUJJYZDACSSRHS-HOGKFDNTSA-N	434.492	3.815	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1	9075932	QGRNORCOXDGMIS-IBGZPJMESA-N	449.375	3.875	30	40	IHEB	
C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nnc(C)s1	9263865	PPTIPDFBCHDEPT-UHFFFAOYSA-N	430.559	3.551	30	40	IHEB	
Cc1c(C#N)c(NC(=O)COC(=O)Cc2noc3ccccc23)n(-c2ccccc2)c1C	11249339	VFWXEHDRDNTBMY-UHFFFAOYSA-N	428.448	3.831	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	15880059	VQZRULHHMFSWGP-AVRDEDQJSA-N	435.476	3.524	30	40	IHEB	
C/C(=N\N=C1c2ccccc2-c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1	19328213	PHROKMINKDOINH-NLRVBDNBSA-N	445.544	3.950	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	20057909	JKZPMCHWJOYHEX-OAQYLSRUSA-N	437.496	3.823	30	40	IHEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1	20264208	CJXDIVARYRNKBS-OAQYLSRUSA-N	426.513	3.989	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F	20561545	KDXHMEZVUDMKTE-KIOZCILKSA-N	429.488	3.780	30	40	IHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(O)(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132	35363871	SEFBXNOHHRTZSK-CPZIRPKJSA-N	439.596	3.581	30	40	IHEB	biogenic
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)c1	102750076	STNUTQNASPGGRB-IBOXJLQUSA-N	443.506	3.552	30	40	IHEB	
C=CCN1CCN(C(=O)c2cc(C(C)C)n[nH]2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	257223637	DYGIZTBKUBOITN-XMMPIXPASA-N	443.551	3.677	30	40	IHEB	
COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cccnc3)CC(=O)O4)C2=O)cc1	1081802644	OCOQEXQGVFQJPQ-JLWFYQMASA-N	427.412	3.925	30	40	IHEB	
COc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)c1	670178	SOBCKGRPRUMBAC-UHFFFAOYSA-N	449.532	3.904	30	40	IHEB	
C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(OC)c1	2729873	PFDHDOMIUGEHBS-FNWSHLARSA-N	439.493	3.540	30	40	IHEB	
C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3sccc3C#N)cc2[N+](=O)[O-])C1	9127312	NRZKNWZIYFOUFL-ZIAGYGMSSA-N	442.497	3.806	30	40	IHEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(CN4CCCCC4)c3)cnc12	9185449	NZOGZBNDRJFYEQ-MZJWZYIUSA-N	445.523	3.763	30	40	IHEB	
CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F	9328252	FZZNAXBWCSVHST-CQSZACIVSA-N	437.500	3.775	30	40	IHEB	
N#Cc1cccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)c1	12795813	SGADSNYOSRLMPE-SFHVURJKSA-N	448.342	3.503	30	40	IHEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1	13690147	ULFHMNQIGGNCQR-FQEVSTJZSA-N	435.867	3.917	30	40	IHEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCC=C)c(OC)c1	16734963	GJYIPLNMDNEQHR-FQEVSTJZSA-N	428.510	3.639	30	40	IHEB	
CCOC(=O)c1c(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)sc2c1CCCC2	19805417	IKGDOFLZJPHSHX-UHFFFAOYSA-N	441.538	3.702	30	40	IHEB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(/N=C(\O)c2ccccc2Cl)s1	20486283	GPGHZRXLXFLYIS-NSHDSACASA-N	434.930	3.968	30	40	IHEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1	218064467	RSCHRVIRICTKQC-BBTUJRGHSA-N	435.929	3.742	30	40	IHEB	
C#CCOc1c(I)cc(CNc2ccc([N+](=O)[O-])cc2)cc1OC	408607326	KYHGAAPKVAWDHY-UHFFFAOYSA-N	438.221	3.832	30	40	IHEB	
N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1	408854626	AIKMCNKWOAKVTH-LPYMAVHISA-N	441.418	3.943	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)ccc2OC)C1=O	409053795	PRBJAQRIOQAWHE-AQTBWJFISA-N	439.489	3.565	30	40	IHEB	
CCc1nc(SCC(=O)N(CCC#N)CCC#N)nc(N)c1-c1ccc(Cl)cc1	12755673	DYQLMBGVARKUCX-UHFFFAOYSA-N	428.949	3.690	30	40	IHEB	
O=C1c2cccc3cccc(c23)C(=O)N1/N=C/C=N/N1C(=O)c2cccc3cccc(c23)C1=O	16431698	OYTSCNORXDMTIS-OCHFTUDZSA-N	446.422	3.857	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccncc2)cc1	20437035	CJEIJTPYPOMSOP-JOCHJYFZSA-N	435.524	3.567	30	40	IHEB	
CC(C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	55412850	QLSOGUMJVYFAOJ-NRFANRHFSA-N	443.551	3.758	30	40	IHEB	
CCCCOc1ccc(-c2cc3c4nn(Cc5cccc(C#N)c5)c(=O)n4ccn3n2)cc1	67260515	LPFYMMOJXTYXSQ-UHFFFAOYSA-N	438.491	3.910	30	40	IHEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccccc1	244659745	HIBAYBYCNIOLTE-KHTMQFLISA-N	428.488	3.661	30	40	IHEB	
CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1	408677376	CJUMBOIJUQCIDQ-UHFFFAOYSA-N	429.567	3.514	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1Br	409080026	KQRGPWHFFZEMJX-YDRQLGOLSA-N	438.368	3.841	30	40	IHEB	
C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	409175457	ZIOXJACOWWBRRX-XDHOZWIPSA-N	437.452	3.824	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-]	409326253	JAOOTNFVERMKLB-UHFFFAOYSA-N	431.246	3.608	30	40	IHEB	
Cc1ccc(S(=O)(=O)O[C@@H](C)CC[C@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1	1666427	SNJPXWHJRLGQKM-ROUUACIJSA-N	426.556	3.971	30	40	IHEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1	2616394	VIKKVINXJVUAOP-QHCPKHFHSA-N	449.536	3.810	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	8974759	SABREFGEHVBTCU-AWBIDYJKSA-N	428.526	3.537	30	40	IHEB	
COC(=O)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)cc1	9051160	OMUMWIKOYQUJBF-BKUYFWCQSA-N	436.441	3.857	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1cccc([N+](=O)[O-])c1	9240932	SVCJPLDVLLUMMU-YDJIHCHBSA-N	441.484	3.650	30	40	IHEB	
Cc1cc(C)n(Cc2ccc(C(=O)[C@@H](C#N)c3nc(N)nc(Nc4ccccc4)n3)cc2)n1	61068220	RJMJTRAHVPFKDC-HXUWFJFHSA-N	438.495	3.549	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccco2)nc1C	102875919	HBVVFYANUPSIMU-IBOXJLQUSA-N	438.461	3.766	30	40	IHEB	
O=C(COc1ccc(/C=N/c2ccc(F)cc2F)cc1Br)N1CCOCC1	409375541	MIOOZDZBUPCRFI-FOKLQQMPSA-N	439.256	3.716	30	40	IHEB	
O=S(=O)(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccccc1	3186676	AUPBGTHXQXUXTF-QOCHGBHMSA-N	428.311	3.842	30	40	IHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2OC)S/C1=N\c1ccccc1	8385249	WVWZHTQFVHVJJO-ZABCRHKISA-N	425.510	3.850	30	40	IHEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCC=C)c(OC)c4)c(=O)n3n2)cc1	16736633	BYYKXCGHQAGDBC-QNGOZBTKSA-N	447.516	3.504	30	40	IHEB	
O=S(=O)(O)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F	60147896	AUUAIQGEFIEHRO-VKHMYHEASA-N	444.121	3.949	30	40	IHEB	biogenic,in-vitro
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccco1	102872863	RNDNMHNJASXELT-JZFJIDBXSA-N	438.524	3.757	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1	102887422	JOIBHSSJEZODTL-NHFXJNLRSA-N	443.883	3.569	30	40	IHEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409339232	FXZIOZYDLRYHPT-SFHVURJKSA-N	449.580	3.672	30	40	IHEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1CC	409341458	BABFRFVCUMRXFG-UHFFFAOYSA-N	449.580	3.996	30	40	IHEB	
Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)CC2)c1C	59410089	SHJTXECRFVESAK-TWFFYWIISA-N	438.612	3.952	30	40	IHEB	biogenic
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1	102735213	IMQBSICSUQQALS-YDJIHCHBSA-N	428.554	3.909	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F	9123560	BIANPVWEHVNSMD-MOBKVPTQSA-N	440.515	3.988	30	40	IHEB	
CC[C@@H](C)Oc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409357104	ITNVJACCAMMFRF-GFCCVEGCSA-N	446.301	3.933	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCCCc2cccc(OC(C)C)c2)cc1)S(C)(=O)=O	218390323	BFLSDEYYKMODCE-UHFFFAOYSA-N	430.570	3.788	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccco1	20219847	JNUHQLORIBJJGA-FQEVSTJZSA-N	438.480	3.955	30	40	IHEB	
N#CN/C(=N\c1ccccc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	13573334	AVZFUYQNJOTLLJ-HNNXBMFYSA-N	429.299	3.573	30	40	IHEB	
COc1c2c(c(OC)c3occc13)O[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)CC2=O	1745913	YOOBVPCHJTZLKY-CYBMUJFWSA-N	432.244	3.937	30	40	IHEB	biogenic
CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1ccc(F)c(F)c1F)C(F)(F)F	8445389	BOHYKDYOUOGYPO-KRWDZBQOSA-N	438.299	3.907	30	40	IHEB	
O=C(C[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)NC1=O)Nc1ccc(F)cc1	9109472	LUFOHOFZDQCYST-SBUZPKSBSA-N	449.305	3.539	30	40	IHEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354154	LAVGSSHCOMIADB-IVZQSRNASA-N	437.492	3.633	30	40	IHEB	
C=CCN1CCN(C(=O)c2c[nH]nc2C)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19582411	UGYIQXKXSOJEPU-QHCPKHFHSA-N	428.536	3.714	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20057867	JOICBTRMQBQOHS-HXUWFJFHSA-N	428.916	3.879	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20263884	PAHMRZCZFLEEBT-NRFANRHFSA-N	442.512	3.525	30	40	IHEB	
O=C(O)COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc1	101123423	PAQNOBCKTTZXQQ-SGTLLEGYSA-N	437.477	3.598	30	40	IHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cnn1-c1ccccc1	102873643	FELHINBSEBGECH-AYWGPLOBSA-N	444.535	3.554	30	40	IHEB	
N#C[C@]1(CO)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	218235962	VWOLALLKIHMQSE-YESZJQIVSA-N	426.719	3.544	30	40	IHEB	
N#Cc1ccc(Cl)cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408538257	ZPUXKNUGPZVWIU-CQSZACIVSA-N	445.660	3.576	30	40	IHEB	
COc1c(Br)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br	409070985	PPDUMYSGBJOMPX-REZTVBANSA-N	430.056	3.969	30	40	IHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2C#N)cc1	409127466	CSXRCHNMQRGSLK-OAQYLSRUSA-N	430.460	3.601	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1CC	409328330	SHKCEZYCQNTMLI-UHFFFAOYSA-N	449.580	3.996	30	40	IHEB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)NCCC/C(=N/O)c3cccs3)cc2)CC1	8824698	RYHFWRWBFBWJEI-NMWGTECJSA-N	449.598	3.557	30	40	IHEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)cc1C	9222246	QYHMUTOQVWSJAB-XAYXJRQQSA-N	425.492	3.768	30	40	IHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1	9245754	BKNRGHOFCJLHCZ-JOCHJYFZSA-N	437.540	3.646	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	9272597	OIAVDSPVMVBSCA-HXUWFJFHSA-N	434.404	3.975	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	9448004	USAILCUYPHGING-NCCQTLTRSA-N	448.997	3.570	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1cc2ccccc2o1	9557323	CEQNTDUYECRXCN-OAQYLSRUSA-N	428.448	3.693	30	40	IHEB	
COc1ccc(Cl)cc1N1/C(=N/C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@H]21	15890535	HIMZMMQCWTUDBM-PMFSDDQESA-N	442.990	3.530	30	40	IHEB	
N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	17917862	WJEDZALXCNGPBU-BHIFYINESA-N	440.415	3.518	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20262947	DOBYHARDVNLNPH-QFIPXVFZSA-N	438.524	3.542	30	40	IHEB	
C=CCn1c(Cc2csc(NC(=O)c3cccc(NC(=O)OCC)c3)n2)n[nH]c1=S	26093096	HUGWRDJSYBCZGI-UHFFFAOYSA-N	444.542	3.995	30	40	IHEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(Cl)cc1)N1c3ccc(F)cc3C=C[C@H]21	35379699	HUDXZHXDVGQACG-NCYKPQTJSA-N	436.870	3.733	30	40	IHEB	
CS[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(CC(=O)O)C(=O)N1CC(C)C	62716447	KKTJRJLCYRCZIM-GOSISDBHSA-N	426.332	3.590	30	40	IHEB	
CN(C)[C@@H](CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccnc1)c1cccs1	102706347	LKTCECPFBNJIFW-UMBYXPAUSA-N	433.533	3.868	30	40	IHEB	
C=CCOc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)cc1OC	408725204	DKHYJBFTCMZHNV-KOEQRZSOSA-N	445.527	3.657	30	40	IHEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC	408782057	VLGSUJBXSRQMQI-RCCKNPSSSA-N	444.487	3.801	30	40	IHEB	
CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(N)=O)c(Cl)c2)C2=C1CCCC2=O	409217340	BMQAELIRPSMTMZ-UHFFFAOYSA-N	428.916	3.637	30	40	IHEB	
COc1cc(/C=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(OC)c1OC	6057158	GMXYWNFCEOZAIZ-OEAKJJBVSA-N	427.482	3.659	30	40	IHEB	
C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)Nc1sccc1C#N	9492147	KVOWCFGBXFSZHI-VIFPVBQESA-N	442.375	3.529	30	40	IHEB	
O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	9535477	OIIMLMNBVXEGLU-VZUCSPMQSA-N	427.522	3.919	30	40	IHEB	
CCOC(=O)[C@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C=C(C)C[C@@H]1c1ccccc1	66088806	JWUIDNDIALQFIG-ONHGRSMJSA-N	426.538	3.942	30	40	IHEB	
COc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1	100200504	HIBAYBYCNIOLTE-JTZNCGOESA-N	428.488	3.661	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1F	102597332	LDMSSYDOCFNOSS-WOOAAIBNSA-N	432.517	3.658	30	40	IHEB	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C[C@H]5O[C@@]54[C@@H]3CC[C@]2(O)C1	118930134	SMEFDRPJDZWFRJ-VSXBHREHSA-N	442.552	3.944	30	40	IHEB	
COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1cccc([N+](=O)[O-])c1	2792628	CYFKTQOTLUAAGS-ZVBGSRNCSA-N	435.412	3.882	30	40	IHEB	
Cc1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c(=O)n(-c2ccccc2)n1C	3050549	OKSRNRXNHPOIDJ-KEBDBYFISA-N	431.246	3.611	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)nnc1-c1ccncc1	9236081	IATPWXQBTVYLBZ-UHFFFAOYSA-N	429.889	3.609	30	40	IHEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(-c4ccccc4)cn23)n(C)c1=O	9713237	GWOVSSGWBBNULG-UHFFFAOYSA-N	425.492	3.690	30	40	IHEB	
CN(C)/C=N/C(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	12861414	ZFTKQQUAKRUOJH-LGJNPRDNSA-N	439.869	3.811	30	40	IHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccn3)c2c1	15920351	YQPFOCXUOCOPKJ-QFIPXVFZSA-N	443.459	3.986	30	40	IHEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2)s1	15934776	FCOGMQCREPSROM-HXPMCKFVSA-N	433.489	3.953	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3cccc(O)c3)ccc2O1	16807806	VDZOGMQZFIKJQK-HXPMCKFVSA-N	434.473	3.955	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c(O)c1	20309692	OWSGWCJFPJTAMQ-FQEVSTJZSA-N	444.915	3.584	30	40	IHEB	
C[C@H]1CCc2c(sc(NC(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)c2C#N)C1	32674701	CIDDSWVAWOCILT-AWEZNQCLSA-N	449.573	3.923	30	40	IHEB	
COc1cc(N2CCOCC2)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	35144473	IUOQPPCGHWOBHP-OVVQPSECSA-N	440.503	3.791	30	40	IHEB	
C#CCn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2cc(Br)ccc21	100875265	GBUTYDPTMWHIGC-VZCXRCSSSA-N	431.311	3.857	30	40	IHEB	
O=C1C(=O)N(c2ccc(C(=O)O)cc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102521732	KHWUBNBUBRSYAO-YDJIHCHBSA-N	444.399	3.919	30	40	IHEB	
Cc1cccc(-n2nc(C(=O)O)c(/C=C\c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2=O)c1	409198851	LYXMIRRGBDIWSB-ALCCZGGFSA-N	436.811	3.843	30	40	IHEB	
Cc1ccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])cc1	409408895	RZGMDFQOWKIADE-YHDSQAASSA-N	431.448	3.623	30	40	IHEB	
N#Cc1ccc(N2CC[C@H](C(=O)N[C@@H]3CCC[C@@H]4CN(Cc5ccccc5)C[C@@H]43)C2)c(F)c1	588000145	PCQXMTPSUVYYKW-KNAFXUBQSA-N	446.570	3.941	30	40	IHEB	
O=C(O)COc1ccccc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1	2772306	XKVGNAJJKWAGIW-HSZRJFAPSA-N	444.512	3.963	30	40	IHEB	
COc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(Br)c1OCC(=O)N(C)C	9399180	YERPIELSIXHRGR-RUDMXATFSA-N	436.277	3.960	30	40	IHEB	
CCCCNC(=O)N(O)[C@H]1N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=S)SC1(C)C	15134502	PBTBFOWOYBXYSB-OUSRSTGPSA-N	441.535	3.826	30	40	IHEB	
C=CCn1c(SCCC(=O)NC2CCCCC2)nnc1[C@@H]1COc2ccccc2O1	32871047	WEDJRRYZMLQPLP-IBGZPJMESA-N	428.558	3.908	30	40	IHEB	
COc1ccc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)c(OC)c1	35288603	XDPREJPMBSTULY-UHFFFAOYSA-N	439.493	3.872	30	40	IHEB	
COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)S/C1=N/c1ccccc1	101639858	BBIOQFNFIHIGCL-REHDBGDWSA-N	441.528	3.913	30	40	IHEB	
O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102862881	QXRJJTJOYOYBNZ-NHFXJNLRSA-N	444.399	3.919	30	40	IHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1C	102877943	AGSPWCRTHGLEGV-MOBKVPTQSA-N	439.508	3.948	30	40	IHEB	
N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1	226089135	ZFISFJXIQNNCID-NRFANRHFSA-N	433.533	3.945	30	40	IHEB	
COCc1c(Br)c(C)n(CC(=O)Nc2ccc(C(C)C)cc2)c(=O)c1C#N	409369600	QPURQPMRYKYSGU-UHFFFAOYSA-N	432.318	3.699	30	40	IHEB	
COc1ccc([C@@H]2C3=C(N=C4C2=C(O)N(C)C(=O)N4C)c2ccccc2C3=O)cc1OC	1838564	KGFXKYRHJXECPG-QGZVFWFLSA-N	431.448	3.574	30	40	IHEB	
C=CCN(CC=C)CN1C(=O)/C(=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc21	16249073	KMHRQGIGJHANDZ-SOYKGTTHSA-N	441.535	3.583	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1	20149832	VHWOURYEAJCLLM-JOCHJYFZSA-N	434.492	3.971	30	40	IHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)c1ccccc1	32635334	FHJPXKFRYHSWLX-MYCJLDDUSA-N	441.361	3.909	30	40	IHEB	
N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=O)c2ccc(Cl)cc2)CC1)OCO3	35311944	SRIGYPLWXDGICC-UHFFFAOYSA-N	434.883	3.841	30	40	IHEB	
CCOc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1	102559496	KUZRGNMDRJPKED-YFZFPPMRSA-N	441.524	3.650	30	40	IHEB	
N#CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1	226052694	RJGMNPNMMNQXCZ-UHFFFAOYSA-N	433.533	3.802	30	40	IHEB	
COc1ccc(N2C(=O)[C@H]3CS[C@H](c4ccc(C#CC(C)(C)O)cc4)N3C2=S)cc1	1101479	NNDGCNZDUUTIKS-TZIWHRDSSA-N	438.574	3.565	30	40	IHEB	
Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1	2193248	YFRAZEUBKMCOHJ-OCSSWDANSA-N	449.518	3.807	30	40	IHEB	
CCOc1cc(C#N)cc(I)c1OCC(=O)Nc1ccc(C)cc1	2762057	ZAVJWHLKXUHPQG-UHFFFAOYSA-N	436.249	3.888	30	40	IHEB	
C=CCN(Cc1nnc(-c2ccc(Cl)cc2)o1)S(=O)(=O)c1ccc(NC(C)=O)cc1	8825280	LGDLPQHBYPTTHT-UHFFFAOYSA-N	446.916	3.725	30	40	IHEB	
C[C@H](OC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1)C(=O)NC1(C#N)CCCCC1	9958294	DRFIMJUFTIOYAX-IBGZPJMESA-N	447.535	3.847	30	40	IHEB	
CCCCNC(=O)N(O)[C@@H]1N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=S)SC1(C)C	15134500	PBTBFOWOYBXYSB-QVCFGMGWSA-N	441.535	3.826	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)c1ccc(OC)cc1	33392929	TZMYNAWUQGZUPE-UHFFFAOYSA-N	436.537	3.686	30	40	IHEB	
COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccccc34)CC2)cc1OC	44165946	CYQRHEZHRMLWKL-UHFFFAOYSA-N	430.508	3.656	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102868197	FPCNXUNSLVMWRO-NHFXJNLRSA-N	434.448	3.935	30	40	IHEB	
C=CCOc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409357487	ILVMURVHZPWECG-UHFFFAOYSA-N	434.677	3.965	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1	409410994	BYCGUSDBYVGUNA-UHFFFAOYSA-N	435.505	3.656	30	40	IHEB	
COc1cccc(-c2ccc(C#N)c(SCC(=O)NCc3ccc4c(c3)OCO4)n2)c1	968853	CUVDBFXBGXMGGG-UHFFFAOYSA-N	433.489	3.766	30	40	IHEB	
CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1	3337916	HYDSWDGQGRELPF-IBGZPJMESA-N	427.888	3.538	30	40	IHEB	
Cc1sc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c(C#N)c1C	10187247	VFAXWQNVOOTZLT-GFCCVEGCSA-N	429.976	3.743	30	40	IHEB	
COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4cccc(OC)c4)nc3C#N)CC2)cc1	12418759	UVHLAYAMONTLOO-IZZDOVSWSA-N	444.491	3.696	30	40	IHEB	
COc1ccc(O)c(C(=O)c2cnc(/N=C(\N)Nc3cc(Cl)cc(Cl)c3)nc2)c1	12633316	HFXUNELZKNWPON-UHFFFAOYSA-N	432.267	3.787	30	40	IHEB	
C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O	16754793	ASWPOZCRCHUVGN-DUUUWJQVSA-N	425.329	3.662	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20263701	NNRDYKGZCHZNDA-OAQYLSRUSA-N	442.512	3.607	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	101303041	BHCQQVDKQAPDFH-UGJKGHESSA-N	441.018	3.907	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(F)cc1	102867312	VVNZVEHPDRJYHG-JBCNATCCSA-N	427.472	3.929	30	40	IHEB	
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1	409403361	LFNIKAIMADBSCT-QGZVFWFLSA-N	427.460	3.886	30	40	IHEB	
N#Cc1ccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	3399438	FUXZYKBZWQNXAX-SANMLTNESA-N	442.559	3.946	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1F	9354001	DWJKGFCGWQYZLY-SPLOXXLWSA-N	425.456	3.764	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccncc1	16138499	MRXIIOVULXKKQZ-UHFFFAOYSA-N	430.877	3.819	30	40	IHEB	
CN1/C(=C\C(=O)COC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)C(C)(C)c2ccccc21	32945086	DACODFIOESWHDW-VMTJQQBPSA-N	446.547	3.501	30	40	IHEB	
CCOc1ccc(NC(=O)COC(=O)CO/N=C2\c3ccccc3[C@@H]3C=CC=C[C@H]23)cc1	97995871	FDLKESGTDGEYTL-HIVCNONQSA-N	432.476	3.827	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1	102496747	BBCVHOHYYAQPGL-HOGKFDNTSA-N	440.515	3.988	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nnc(SC)s2)cc1	102625528	SNCZQBPDHKNFSW-UYTDBDHRSA-N	439.518	3.895	30	40	IHEB	
N#CC1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1	226077901	KENHTPLEUJFORF-MRXNPFEDSA-N	443.956	3.935	30	40	IHEB	
CN1CCc2c(sc(NC(=O)CSc3nc(-c4ccc(Cl)cc4)n[nH]3)c2C#N)C1	408582314	MVYNWPZBBFROSB-UHFFFAOYSA-N	444.973	3.777	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OC	408778490	GIVJTVPULLOERS-GZTJUZNOSA-N	426.856	3.752	30	40	IHEB	
Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)S2)cc1	408890125	OFAMWRMSGGBHHM-UNOMPAQXSA-N	439.518	3.794	30	40	IHEB	
C#CCN1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O	409049431	QVRFGGBXPJCURG-RVDMUPIBSA-N	434.258	3.751	30	40	IHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-]	2272315	VXDPGOLZTNESPE-MGPUTAFESA-N	434.448	3.843	30	40	IHEB	
C=CCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2sc(CC)cc2c1=O	3362767	WNILROMNUULVEJ-UHFFFAOYSA-N	449.623	3.749	30	40	IHEB	
CCCCCCCCCCCCn1c(SCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C	8425703	SCPUBBJZYZVCEY-UHFFFAOYSA-N	438.594	3.609	30	40	IHEB	
C=CCn1nnnc1NCc1cc(Br)c(OCc2ccccc2F)c(OC)c1	22110927	ODNFFISZTNWXSP-UHFFFAOYSA-N	448.296	3.960	30	40	IHEB	
CC(C)(C)c1ccc(S(=O)(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)cc1	65565451	KJURYQILFKNPAO-IBGZPJMESA-N	429.567	3.558	30	40	IHEB	
O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1)c1ccccc1	96129277	POKHPRPLADBXNI-BSYVCWPDSA-N	445.464	3.971	30	40	IHEB	
COc1cc(/C=N\Nc2cn[nH]c(=O)c2Br)ccc1OCc1ccccc1F	97441309	RDNSXWIOTNIQND-AFPJDJCSSA-N	447.264	3.705	30	40	IHEB	
COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@@H]3C2=O)c1	101188167	HKOMONGSAWTIIM-VABKMULXSA-N	425.444	3.618	30	40	IHEB	
C#C[C@@]1(OC(C)=O)CC[C@@H]2[C@H]3CCc4cc(OC(C)=O)ccc4[C@@H]3[C@H](OC(C)=O)C[C@]21C	6074024	IRONMSIMOFXUGZ-JMLBKQIVSA-N	438.520	3.945	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	8836148	XYTKHQBBHFRZGJ-OAQYLSRUSA-N	445.431	3.777	30	40	IHEB	
C=C(C)CNC(=S)Nc1cccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1	9641333	UVVGWAGZEOTABT-UHFFFAOYSA-N	435.553	3.599	30	40	IHEB	
C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	15886960	MNSGNOHZCMEQCT-CYBMUJFWSA-N	437.974	3.930	30	40	IHEB	
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N	16214883	OCBJOVPSBXAJBQ-BKUYFWCQSA-N	425.444	3.607	30	40	IHEB	
CCOc1cc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)ccc1OC	20112664	QHXBXWGXNHOUKQ-SOFGYWHQSA-N	425.481	3.715	30	40	IHEB	biogenic
CCOc1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC	33396531	VEIUARNIGHEPTA-ULJHMMPZSA-N	439.564	3.706	30	40	IHEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101303433	JNGUMTRBZDJNEO-SJYAKKJOSA-N	448.997	3.883	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nnc(SC)s2)cc1	102613505	GOIHUCCGXXYVCZ-IDTYTIONSA-N	443.506	3.796	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	102803673	ABEHDASLHVGOOC-NHFXJNLRSA-N	449.419	3.835	30	40	IHEB	
COCCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(OC)cc1	408964423	RLHAYMZJORWEKV-MORMLQEESA-N	429.454	3.559	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1	409348263	RXWMCMFWUWYRSU-QGZVFWFLSA-N	435.553	3.994	30	40	IHEB	
COc1ccc([N+](=O)[O-])cc1NC(=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	3216853	QETMPWPKSASHMX-LBPRGKRZSA-N	442.190	3.737	30	40	IHEB	
COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	9487326	PENICLBLZCPIGF-VXHFXFQXSA-N	442.990	3.530	30	40	IHEB	
C[C@@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C#N)C1	10186807	POPQPJYKSKPHOD-CYBMUJFWSA-N	449.623	3.845	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccn1	12416275	CNFNYEYIVDFTKJ-JOCHJYFZSA-N	437.540	3.709	30	40	IHEB	
COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccc(C#N)cc2)c([N+](=O)[O-])c1	20247715	LDBTYVFFQKMTPG-UHFFFAOYSA-N	446.419	3.745	30	40	IHEB	
N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O	32124764	ZESDYCDIWXGJPW-ZDLGFXPLSA-N	441.490	3.787	30	40	IHEB	
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	1445594	NSCSAFTUQIFVJZ-FQEVSTJZSA-N	436.439	3.509	30	40	IHEB	
COc1ccc(O)c(C(=O)c2cnc3c(c2)c(-c2ccc(F)cc2)c(C#N)c(=O)n3C)c1	3324771	GKWYFHWVBFWSJS-UHFFFAOYSA-N	429.407	3.556	30	40	IHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)cc1	6244981	JANMYBLABDRLED-NRFANRHFSA-N	428.444	3.960	30	40	IHEB	
Oc1ccccc1/C=N/Nc1nc(Nc2ccc3ccccc3c2)nc(N2CCOCC2)n1	8427573	UYLJEXJNQGNPLB-PCLIKHOPSA-N	441.495	3.757	30	40	IHEB	
O=C(Cc1c(F)cccc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	16694337	GKWBALUVAZNUDC-UHFFFAOYSA-N	437.924	3.911	30	40	IHEB	
C=CCn1c(SCC(=O)NCC(F)(F)F)nc2scc(-c3ccco3)c2c1=O	32910418	AUXZLWWPWHKDEZ-UHFFFAOYSA-N	429.445	3.675	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(NCc3ccco3)o2)cc1S(=O)(=O)N1CCCCCC1	40266618	JEEWPJZLZDWGPY-UHFFFAOYSA-N	430.486	3.885	30	40	IHEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccs3)ccc2O1	102771524	ZOHNOPOXQHYKFC-MVQGBCMBSA-N	449.532	3.780	30	40	IHEB	
CC1([C@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC6(C/C(=N\O)[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)OCCO6)OCCO1	118917399	NAEYIXYMDLDGKL-XQDIKYOWSA-N	449.588	3.562	30	40	IHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1	250851533	MGQHHJPBPXORSJ-GJMTUYMXSA-N	440.528	3.988	30	40	IHEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	6191027	XYJGNRXZZMAXEL-INIZCTEOSA-N	439.430	3.822	30	40	IHEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccco5)c4ncn3n2)cc1	9306501	ZXDHRVTUUCQUTP-OPEKNORGSA-N	430.468	3.896	30	40	IHEB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc2ccccc2c1	12923366	DAVGCDBVYMPBGE-GOSISDBHSA-N	447.560	3.990	30	40	IHEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2	13567332	AGQVEEJNHKCCJP-QGZVFWFLSA-N	447.516	3.557	30	40	IHEB	
COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(O)c([N+](=O)[O-])c1)C1=C(CCCC1=O)N2	18196925	WYBVLXKKFILJJI-HXUWFJFHSA-N	426.425	3.891	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)o1	19938565	KNCULBMFJRNXFR-NRFANRHFSA-N	426.513	3.905	30	40	IHEB	
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	25266150	PDJXHYYFPWJSKA-UHFFFAOYSA-N	449.598	3.564	30	40	IHEB	
N#C[C@@H](C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ncc(C(F)(F)F)cc1Cl	59369228	IGQDRKNHBCKABB-LLVKDONJSA-N	436.737	3.733	30	40	IHEB	
CC[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)/C(=N/c2cccc(OC)c2)S1	59530897	NLMVMRXTPXZKCM-ZREAOVPFSA-N	447.582	3.601	30	40	IHEB	
C=CCN1CCN(C(=O)c2cc(CCC)on2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	72351763	XZKSDHSMAFLPRS-DEOSSOPVSA-N	444.535	3.771	30	40	IHEB	
CCOc1ccccc1NC1=C(OC)C(=O)C(Nc2ccccc2OCC)=C(OC)C1=O	100346362	OESPDKXCNNEVFH-UHFFFAOYSA-N	438.480	3.876	30	40	IHEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3F)ccc2O1	102735341	MHEYQQHXVLVCBM-IUOUCKIRSA-N	438.499	3.523	30	40	IHEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)c1	102859979	DIAOQGLVPHQUBT-MRJHHRETSA-N	435.480	3.777	30	40	IHEB	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@H]3[C@@H](OC(C)=O)C[C@@]21C	227060220	IRONMSIMOFXUGZ-BEQZQCNLSA-N	438.520	3.945	30	40	IHEB	biogenic,in-vitro
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409343534	HPDLXQYGNQFRSV-QGZVFWFLSA-N	435.553	3.994	30	40	IHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)O	409401008	BOOGTKKFNVHYFD-MRXNPFEDSA-N	443.459	3.806	30	40	IHEB	
N#CCCN(C(=O)COC(=O)CSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	9396718	NFTGOLQXKIGHAP-UHFFFAOYSA-N	446.912	3.693	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1	9424020	QGOVWOQNMQMCBI-IBGZPJMESA-N	449.488	3.709	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1	9497385	IFEFRMKGJUFXLM-UHFFFAOYSA-N	438.509	3.642	30	40	IHEB	
C=CCn1c(SCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)nc2sc(CC)cc2c1=O	10418477	DDFGMNZOUANCDP-CJNGLKHVSA-N	448.614	3.703	30	40	IHEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)cc1	12418690	VGDWVHIIFCFGQL-KPKJPENVSA-N	428.492	3.996	30	40	IHEB	
COc1ccc(/C=N\Nc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cs2)cc1OC	32664198	WBVSBKKTGXVKDB-MTJSOVHGSA-N	446.554	3.524	30	40	IHEB	
C=CCn1c(SCc2nc(-c3cccs3)oc2C)nnc1[C@@H]1CCS(=O)(=O)C1	32893558	IUUSOENPYUQSCG-CYBMUJFWSA-N	436.584	3.683	30	40	IHEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(OC(C)C)c1	102379292	VMRSRMYPNVEGLJ-MOBKVPTQSA-N	446.507	3.831	30	40	IHEB	
O=C(O)c1ccc(Cl)c(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1	408855501	FUYICWHVDNNAOP-MSXFZWOLSA-N	425.872	3.602	30	40	IHEB	
Cc1c(/C=C2/SC(=O)N(CC(=O)O)C2=O)c2ccccc2n1Cc1ccccc1C#N	409131469	INJQBPBIMRGUMF-KEBDBYFISA-N	431.473	3.991	30	40	IHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)O	409292821	HXAKVJUODOXBMR-UHFFFAOYSA-N	444.285	3.628	30	40	IHEB	
COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4OC)nc3C#N)CC2)cc1	12418783	OYDMRTWFPSOWDD-FMIVXFBMSA-N	444.491	3.696	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20263887	PAHMRZCZFLEEBT-OAQYLSRUSA-N	442.512	3.525	30	40	IHEB	
CCCCCCCNC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(OC)cc23)C1=O	70712098	DDQJJZBLUMYJTN-NRFANRHFSA-N	442.560	3.506	30	40	IHEB	biogenic
CC(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	77291350	XCSLKVHFIVYYTR-BEQMOXJMSA-N	446.336	3.595	30	40	IHEB	in-vitro
N#C[C@@]1(C(=O)O)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218236130	QMQGLPPCEQPVHH-HLLBOEOZSA-N	440.702	3.637	30	40	IHEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@H]2C1=O	253529943	ZJOZCNSKFUTVCG-SBFWRKJZSA-N	442.515	3.648	30	40	IHEB	
N#CCOc1ccccc1/C=C1\C(=O)NC(=S)N(c2cccc(Cl)c2Cl)C1=O	408843050	CYHIJDFPWDDXMV-ZRDIBKRKSA-N	432.288	3.727	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1	9424014	PBOTVJAUWIETFX-RNODOKPDSA-N	427.884	3.888	30	40	IHEB	
COc1cc(C(=O)NCCCNc2nc3cc(C)c(C)cc3cc2C#N)cc(OC)c1OC	12867679	TUMPWBGNPCALAQ-UHFFFAOYSA-N	448.523	3.981	30	40	IHEB	
N#Cc1cccc(NC(=O)COC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)c1	49590322	PFFQNOPBFPZLKK-UHFFFAOYSA-N	441.487	3.746	30	40	IHEB	
O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(F)(F)C1	102241163	JCHAWRDHMUSLMM-UPHRSURJSA-N	426.267	3.931	30	40	IHEB	in-vitro
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1	102877184	IICLGOPQSALQDL-NHFXJNLRSA-N	445.899	3.815	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(O)c(OCC)c2)C1=O	409051391	LNHRIJPJAKHNAQ-AQTBWJFISA-N	439.489	3.652	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)cc1Cl	409203272	WWIRCLVRLOHKRB-HIXWQLQUSA-N	432.929	3.789	30	40	IHEB	
CC(=O)c1ccc(/N=C2\SCCCN2C(=O)c2ccc(CS(C)(=O)=O)cc2)cc1	8879352	ZIWKLWWSXDUROA-DQRAZIAOSA-N	430.551	3.701	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	9243938	UMPUFYAMLJRACZ-OAQYLSRUSA-N	433.416	3.535	30	40	IHEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309690	TYQITRANSBZZRH-OEPKORKXSA-N	440.896	3.760	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@H]3c2ccc([N+](=O)[O-])cc2)cc1	9427280	XIBJCBREHOKPGN-AOMKIAJQSA-N	431.452	3.919	30	40	IHEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556956	OVZPCCQMIXVBFR-AREMUKBSSA-N	448.519	3.521	30	40	IHEB	
Cc1nc(COc2ccccc2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cs1	12616189	OHUNHNVUKFCDND-UHFFFAOYSA-N	432.549	3.860	30	40	IHEB	
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	19015382	CLVYGGSZICRAOT-ISKFKSNPSA-N	436.527	3.687	30	40	IHEB	
C=CCn1c(SCc2csc(-c3ccsc3)n2)nnc1[C@@H]1CCS(=O)(=O)C1	25209322	NSMDPNKNALOPHA-CYBMUJFWSA-N	438.625	3.844	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1	225550013	WKIFCYLKWDETET-MRXNPFEDSA-N	434.945	3.944	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OCC	408805662	BNRRAXCJASKBIL-GZTJUZNOSA-N	438.867	3.726	30	40	IHEB	
C#CCOc1c(Br)cc(C[C@H]2SC(=O)N(CCCC)C2=O)cc1OC	409142108	QYNLOKPVMOOXFH-OAHLLOKOSA-N	426.332	3.876	30	40	IHEB	
Cc1c(/C=N/CCCNc2ccc([N+](=O)[O-])cc2)c(=O)n2c([nH]c3ccccc32)c1C#N	1505840458	BENBUVTWYGZAPO-AFUMVMLFSA-N	428.452	3.790	30	40	IHEB	
COCCCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccccc1	11859600	VTAOAFNLKHMMSN-JHRGVAJVSA-N	434.514	3.523	30	40	IHEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCc2ccccc2C1	13149972	KKQKZVAJHVPZQF-UHFFFAOYSA-N	438.528	3.859	30	40	IHEB	
CCCOc1ccc(Br)cc1/C=C1/SC(=S)N(NCCC#N)C1=O	13914156	RZVGDFJUEOMMKS-GXDHUFHOSA-N	426.361	3.857	30	40	IHEB	
C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(O)cc1	59523087	ZFUCGEOUQMIXAI-HLACBESGSA-N	432.502	3.698	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	96309646	KRFMPFZHGKIPKI-QFIPXVFZSA-N	445.475	3.589	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	100231398	SNWXRRXECORCIY-OFVKVJPJSA-N	437.839	3.895	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1	102887419	JOIBHSSJEZODTL-YDJIHCHBSA-N	443.883	3.569	30	40	IHEB	
CCCCCCCc1nnc(SCC(=O)NCCc2ccc(OC)c(OC)c2)n1C	408560519	JLSUNMRTQFHULY-UHFFFAOYSA-N	434.606	3.796	30	40	IHEB	
C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3cccc(I)c3)c2C)C1=O	409133272	PRSOICRHYCMQQL-LICLKQGHSA-N	447.276	3.777	30	40	IHEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O	409160823	JFMNITHTRWYMMQ-VOVWPHFWSA-N	439.427	3.527	30	40	IHEB	
C#CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c2ccccc21	409238202	CRLPOMCJTVLMBW-FYJGNVAPSA-N	445.500	3.958	30	40	IHEB	
COc1ccccc1-n1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2ccccc2c1=O	2618546	WZFUPXSVJXAXMR-HSZRJFAPSA-N	436.537	3.541	30	40	IHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	6239642	FGHUOVBAQWCKLF-UWJYYQICSA-N	441.455	3.600	30	40	IHEB	
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N(C)C1(C#N)CCCCC1	12753281	ROGFJBQEASJFQV-UHFFFAOYSA-N	444.885	3.914	30	40	IHEB	
CCCCc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3ccccc3C#N)sc2c1	24865417	PBNFTMSROBWOJL-UHFFFAOYSA-N	442.566	3.770	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@H](CO)c2cccc(F)c2)n(-c2cccc(F)c2)c1C	58305106	YHCDSAJATZBIKS-JOCHJYFZSA-N	438.478	3.848	30	40	IHEB	
Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)CC2)c1C	59410094	HBYHOCYVPJTQJN-YCLOWJFKSA-N	438.612	3.951	30	40	IHEB	biogenic
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OC(=O)SC2=O	96031438	IYYYTOVWCWEIIH-KVNRZBMZSA-N	438.492	3.700	30	40	IHEB	in-vitro
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102806400	FDLNKROYTVNBJG-YDJIHCHBSA-N	449.419	3.916	30	40	IHEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cc(C)cc(C)c2)S(C)(=O)=O)s1	223795247	WDFUPEDOIOOQJH-HNNXBMFYSA-N	440.616	3.616	30	40	IHEB	
C=CCN(c1ccc(C(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1)S(C)(=O)=O	224919655	JQEADMWKQRRIDB-UHFFFAOYSA-N	428.539	3.718	30	40	IHEB	
C[C@H](CC[C@@H](C)OS(=O)(=O)c1ccc(F)cc1)OS(=O)(=O)c1ccc(F)cc1	1666421	YUZRKVVTHFSXAS-ZIAGYGMSSA-N	434.482	3.633	30	40	IHEB	
N#Cc1ccc(NC(=O)COC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cc1	2617160	UNDAJKXDSBTKPO-UHFFFAOYSA-N	428.857	3.536	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc12	3294970	MGPRVFWGNNEGMT-UHFFFAOYSA-N	425.901	3.614	30	40	IHEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8816963	QJLFMNVTSBSGRH-MOBKVPTQSA-N	438.524	3.547	30	40	IHEB	
C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc(NC(C)=O)cc1	9128811	VTEOBPHVXJMQCT-UHFFFAOYSA-N	446.916	3.725	30	40	IHEB	
O=C1c2ccccc2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	9311146	BAJTUSTUPXQOOV-WSDLNYQXSA-N	432.348	3.925	30	40	IHEB	
COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccco2)cc1OC	9429560	ZOWHBSIWDPBFLH-OAQYLSRUSA-N	446.463	3.713	30	40	IHEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1S/C(=N\c2ccc(Cl)cc2)NC1=O	9716052	MYEMXRMBZJXZCS-OAHLLOKOSA-N	434.861	3.505	30	40	IHEB	
CCOC(=O)c1sc(NC(=O)c2ccc(I)cc2)c(C#N)c1C	23234574	PCRNVSJMXVDEKM-UHFFFAOYSA-N	440.262	3.962	30	40	IHEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1	32759869	XBCIAJONGRFNTQ-UHFFFAOYSA-N	447.505	3.709	30	40	IHEB	
C=CCN1C(=O)C(=O)N(CC(=O)N(C2CCC(CC)CC2)[C@H](C)c2ccc(F)cc2)C1=O	84735449	ULYNZUZIYBMWBI-ZRZPHAQCSA-N	443.519	3.661	30	40	IHEB	
CC[C@H](CO)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97959330	MDLPUWHRZYXQHV-SCSAIBSYSA-N	435.180	3.612	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(/N=C/c3ccccc3)s2)cc1	100808797	YNDMHGFCOIGGIC-KGENOOAVSA-N	443.554	3.572	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102858219	FQEMZUQRRUATKX-NHFXJNLRSA-N	434.404	3.818	30	40	IHEB	
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(COc3ccccc3OC)n2)c1	223691830	GESFZUJHNYSNAU-UHFFFAOYSA-N	436.493	3.597	30	40	IHEB	
O=C1[C@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-]	408729140	ATIJEHCJGPXXOT-ZOGUGDNZSA-N	439.427	3.606	30	40	IHEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	409117978	YJMAGFATDKMCJM-KEBDBYFISA-N	441.385	3.798	30	40	IHEB	
N#CCCn1cc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c2ccccc21	9205993	KRRABWYURLGQLF-VWLOTQADSA-N	426.476	3.521	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(O)c3)ccc2O1	9243562	DJZKXPWZFKUFPM-NPMXOYFQSA-N	442.471	3.889	30	40	IHEB	
CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	9272386	FDMWSRYQFOYRLA-IBGZPJMESA-N	433.487	3.654	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	9380370	FJVMUJPTPLWSEP-LIRRHRJNSA-N	429.494	3.523	30	40	IHEB	
COc1cc2c(cc1OC)[C@H](c1cccs1)N(S(=O)(=O)c1ccc(C#N)cc1)CC2	9953316	VOYNCIPTERMXNQ-JOCHJYFZSA-N	440.546	3.973	30	40	IHEB	
N#Cc1ccccc1NC(=O)CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1	12862704	ZRBJLISFEUILET-UHFFFAOYSA-N	437.853	3.776	30	40	IHEB	
COc1cc(OC)cc(C(=O)N2CCN(c3nc4c(C)c(C)ccc4cc3C#N)CC2)c1	13511480	WCKNPXUTQIXETR-UHFFFAOYSA-N	430.508	3.703	30	40	IHEB	
CCCc1nc(N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)c(C#N)c2c1CCC2	13608333	BUILMZLHCVZIRE-UHFFFAOYSA-N	437.975	3.809	30	40	IHEB	
N#C[C@H](C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1	32682246	ZPFNPYYJWKABFE-NVXWUHKLSA-N	445.953	3.979	30	40	IHEB	
CCC[C@@]1(OC)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1	77293359	MGRPTSVAIQEMIV-VPKIMNSQSA-N	446.584	3.944	30	40	IHEB	in-vitro
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312968	FTHBKRDYEVDHQZ-RRQHQGNBSA-N	448.997	3.801	30	40	IHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccn1	102736131	XZQLBTUCBPJWBF-IBOXJLQUSA-N	442.884	3.530	30	40	IHEB	
COC(=O)[C@H]1C(=O)/C(=C(/C)NNc2nc3ccccc3c3ccccc23)C(=O)CC1(C)C	103694586	OPCJWNHKJFKZHZ-OKPNHQCWSA-N	431.492	3.936	30	40	IHEB	
C#CCOc1c(Br)cc(/C=C2\SC(=S)NC2=O)cc1Br	408531410	PTOHGZUTYOSSDV-POHAHGRESA-N	433.146	3.712	30	40	IHEB	
CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OCC(=O)OC	408962618	IKYLADFAQRKPQZ-XDHOZWIPSA-N	442.493	3.537	30	40	IHEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OC	409244408	CFGJHGGRAMCLGH-LICLKQGHSA-N	441.281	3.563	30	40	IHEB	
Brc1cc(Br)c(N(C[C@H]2CO2)C[C@@H]2CO2)c(Br)c1	3122829	MODMUHZSYIODLE-DTORHVGOSA-N	441.945	3.578	30	40	IHEB	
Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1	4596909	COCMLURODNXFCG-UHFFFAOYSA-N	425.485	3.712	30	40	IHEB	
CC(=O)Nc1ccc(/C=N\N2C(=O)/C(=C/c3ccc(NC(C)=O)cc3)SC2=S)cc1	5640181	DNJIYWACQQNUIM-FMTWBRGNSA-N	438.534	3.839	30	40	IHEB	
CC1([C@@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC6(C/C(=N\O)[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)OCCO6)OCCO1	12660891	NAEYIXYMDLDGKL-QBIKHQOOSA-N	449.588	3.562	30	40	IHEB	biogenic
C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(OCCC)cc4)nn3c2=O)cc1OC	16733078	QSURXVLPZLEQAF-RCCKNPSSSA-N	449.532	3.728	30	40	IHEB	
COc1c2c(cc3c1[C@H](C/C(=N/O)c1ccc(Br)cc1)N(C)CC3)OCO2	20612408	YYOWXGPJVVRYIL-AABCQZNVSA-N	433.302	3.984	30	40	IHEB	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1	33936430	VQCAPNGENLQDQI-RNRVQEDPSA-N	449.594	3.657	30	40	IHEB	
CN([C@](C)(C#N)Cn1cc(Br)cn1)S(=O)(=O)/C=C/c1ccccc1Cl	95944046	TYBXBHFSMKLPTC-KXPUMZMLSA-N	443.754	3.514	30	40	IHEB	
O=C(O)c1cccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)c1	100822394	JXDMTMODWGATEM-QJOMJCCJSA-N	438.486	3.817	30	40	IHEB	
N#Cc1ccccc1COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O	106381823	BOYKMCLAOBCQQH-FYJGNVAPSA-N	447.516	3.796	30	40	IHEB	
C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc2c(c1)OCCO2	224846034	WGDRLWNIYWUKNI-UHFFFAOYSA-N	425.890	3.510	30	40	IHEB	
CC[C@@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1OC	409354703	BJBUYWFMYNGTST-GFCCVEGCSA-N	446.301	3.933	30	40	IHEB	
C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	8767463	FPALGGBFBILEGQ-UHFFFAOYSA-N	434.861	3.675	30	40	IHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)c(OC)c1	9370688	QYVGZVNQXPBKJZ-FQEVSTJZSA-N	440.452	3.990	30	40	IHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(OCC)cc1	12411778	WXGQZUHJFQKJAR-MZLICYQSSA-N	433.504	3.879	30	40	IHEB	
CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccccc1	15613148	HHVKBEKGFRYDOM-QHCPKHFHSA-N	439.581	3.863	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CCCCO2)C1	19015757	IRPBGYCBPBJVMF-SQHAQQRYSA-N	447.579	3.771	30	40	IHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)o1	102487506	XXZLBFOEAZYFRH-CBLITQMPSA-N	430.460	3.928	30	40	IHEB	
COc1cc(-c2nc3n(n2)[C@H](c2cccc(O)c2)C2=C(CCCC2=O)N3)cc(OC)c1OC	9638114	VGMRHCFGHNQMPZ-OAQYLSRUSA-N	448.479	3.699	30	40	IHEB	
C=CCN(C(=O)Cc1c(C)noc1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	9821017	SDBQSRBFWYNQJF-UHFFFAOYSA-N	431.539	3.580	30	40	IHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C(c1ccccc1)c1ccccc1	16044550	QLRXZLKIMIVXQU-UHFFFAOYSA-N	433.533	3.928	30	40	IHEB	
Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2N2CCN(CCO)CC2)cc1	20462279	FQGMAJNWDAMFAR-UHFFFAOYSA-N	439.563	3.681	30	40	IHEB	
C[C@H](C#N)CN(C)C(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1	32928120	FICXCUVOTGSLIT-CQSZACIVSA-N	430.302	3.698	30	40	IHEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3cccnc3)nc(N3CCCCCC3)n2)cc1	32929302	YSLSGBOYGBBELR-HAHDFKILSA-N	433.476	3.745	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C	33936402	BCXXITKLCFHEPT-YFZFPPMRSA-N	441.524	3.650	30	40	IHEB	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2	58967082	GHCUGXJOQQTPND-UHFFFAOYSA-N	427.932	3.506	30	40	IHEB	
Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)CC2)cc1C	59415289	SIYYOCXGINPJHS-SQISJKOFSA-N	438.612	3.952	30	40	IHEB	biogenic
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)c1	101314054	FUZXATIRMCYUBS-MRJHHRETSA-N	433.464	3.553	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCOC)cc1	102433816	XHMPZZNLOLVZPZ-MOBKVPTQSA-N	439.508	3.861	30	40	IHEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1	102804325	DLNGYJZMAVCYNR-JBCNATCCSA-N	444.443	3.503	30	40	IHEB	
COc1ccccc1N1C(=O)/C(=N\Nc2ccccc2)C(=O)N(c2ccccc2)C1=S	104136162	WBYLCRBIAYLLAG-QQTULTPQSA-N	430.489	3.828	30	40	IHEB	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1	408730948	WVHNLRDXIDECNA-OEAKJJBVSA-N	437.477	3.798	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	408803581	QTQNNZFESRUALR-MHWRWJLKSA-N	442.855	3.588	30	40	IHEB	
COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S1	408858952	UOTLNZVTVQYFRK-IUXPMGMMSA-N	448.884	3.712	30	40	IHEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccc(Cl)cc1	409071290	JELPJMQHYRWGCW-UHFFFAOYSA-N	440.883	3.796	30	40	IHEB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccccc1C#N	409136519	XBFHJFMCSXXYKE-VXLYETTFSA-N	438.461	3.657	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409343532	HPDLXQYGNQFRSV-KRWDZBQOSA-N	435.553	3.994	30	40	IHEB	
COC(=O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)C2=O	524730836	YYVVDFJGEUOZAV-HQOKVJKCSA-N	445.427	3.827	30	40	IHEB	biogenic
N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)N1CCCC1=O	9419396	CZHLWUNSQLRALN-UHFFFAOYSA-N	439.440	3.506	30	40	IHEB	
O=C(COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)N[C@@H](C(=O)O)c1ccccc1	9452967	MKOMZJSNBAUGTQ-JAORQVBISA-N	435.457	3.685	30	40	IHEB	
O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2cccnc2)N1Cc1ccco1	12195174	VUOJDCNYMSEPHU-VOSQQLOXSA-N	435.465	3.660	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cccs1	19857882	ZKURANFXYXMRLU-LWLIDHTLSA-N	443.546	3.743	30	40	IHEB	
O=C(/C(=C(\S)NCc1ccco1)[n+]1cccc(CO)c1)c1ccccc1Br	20888041	PFZQRQFHAXUQQX-UHFFFAOYSA-O	446.346	3.551	30	40	IHEB	
C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1cccc(C#N)c1	21841644	XJZQHNADICBJHY-CQSZACIVSA-N	446.429	3.759	30	40	IHEB	
C=CCn1c(SCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)n[nH]c1=O	79106728	YNSQSGFOEQFLSS-UHFFFAOYSA-N	431.930	3.668	30	40	IHEB	
C#CCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(Br)ccc21	100875302	IAJZJKOJMHGMBM-XDOYNYLZSA-N	439.290	3.946	30	40	IHEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccccc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1	100914872	YHNAOFDLFSVMGF-GIVPXCGWSA-N	430.460	3.684	30	40	IHEB	
COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(-c4nccs4)c3ncn2n1	9306223	ISLSVCNAJFTCTI-YSURURNPSA-N	433.497	3.701	30	40	IHEB	
COc1cccc(-n2c(=O)c3ccccc3n3c(SC[C@@H](C#N)CCC#N)nnc23)c1	15240980	GMITZJVHKRGTKL-OAHLLOKOSA-N	430.493	3.578	30	40	IHEB	
Cc1ccc(NC(=O)O/N=C\C=N\OC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1	21965309	GDYMXTWTCNHRGR-NORIJPHCSA-N	444.360	3.889	30	40	IHEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101309931	QBYQUIDVRSIYTO-SKKDUOPHSA-N	448.997	3.801	30	40	IHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1[N+](=O)[O-]	102583318	PROCOEZRDPNTEA-SELCWUDQSA-N	425.397	3.725	30	40	IHEB	
C=CCN1C(=O)S/C(=C\c2cc(Br)c(I)o2)C1=O	408953910	QNWRVFAUEPRIQK-YVMONPNESA-N	440.056	3.869	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	9301998	OGMUNBJEDVXXIL-WOOAAIBNSA-N	443.887	3.622	30	40	IHEB	
Cc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2C)cc1Cl	13423895	VZRIYTMHFKLLOF-YZNZPZSRSA-N	431.901	3.937	30	40	IHEB	
COc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)c1	20233860	MWQIVKXLRNIEAM-UHFFFAOYSA-N	435.505	3.595	30	40	IHEB	
C[C@H](C(=O)NCCn1nc(C(F)F)cc1C(F)F)n1nc(C(F)(F)F)c2c1CCC2	36614051	NUIBFCQMVABKLZ-MRVPVSSYSA-N	441.351	3.840	30	40	IHEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccco2)cc1	102525749	KHIGIYZMCTUXBY-MRJHHRETSA-N	447.443	3.697	30	40	IHEB	
C=CCc1cc(/C=N/NC(=S)NCC)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	107764802	BRFLFVGNLVQBML-YDZHTSKRSA-N	428.514	3.729	30	40	IHEB	
O=C(O)COc1ccccc1/C=C1/SC(=Nc2ccc(Cl)cc2[N+](=O)[O-])NC1=O	408750013	WERGLTTVLRLCNC-VIZOYTHASA-N	433.829	3.603	30	40	IHEB	
C=CCOc1ccc(C(=O)N2CCCn3ncc(C(=O)Nc4ccc(OC)cc4)c3C2)cc1	1565556167	OYBKPALYQXIIMV-UHFFFAOYSA-N	446.507	3.755	30	40	IHEB	
COc1ccc(NC(=S)N/C(=N/CS(=O)(=O)c2ccccc2)c2ccccc2)cc1	2686585	IFSZFVFDRIAQPN-UHFFFAOYSA-N	439.562	3.860	30	40	IHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354318	OWWZMYDFKQCXJP-WAIKUNEKSA-N	449.503	3.800	30	40	IHEB	
C=CCOc1ccc(/C=C/C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1	12884237	QBWPUPAMPMETBZ-QGFLDLQWSA-N	445.519	3.709	30	40	IHEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2Cl)CC1=O	16903604	QBGCWXKGTMHXJJ-IAGOWNOFSA-N	425.916	3.632	30	40	IHEB	
Cc1c(-c2nnc(Nc3ccccc3)s2)nn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C#N	18996130	SPBJFQAUVGXOCG-UHFFFAOYSA-N	431.437	3.583	30	40	IHEB	
C=CCn1c(SCC(=O)N[C@@H]2CCOc3ccccc32)nnc1-c1ccccc1OC	27369494	RDNRYLZDHXDCNA-GOSISDBHSA-N	436.537	3.872	30	40	IHEB	
CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(F)cc1	59535709	HMVYOTAXCHALFF-ZVBGSRNCSA-N	426.311	3.733	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	8834072	UJNCINJKPPGDTR-GKVQKNEHSA-N	428.535	3.851	30	40	IHEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccc(N(C)C)cc4)CC3=O)n2)cc1OC	13692877	QSOOJEAYHLLZOD-UHFFFAOYSA-N	436.537	3.610	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC	15931537	BZVJKISKNYOMQX-NRFANRHFSA-N	449.507	3.714	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)nc2ccccc2c1=O	16736142	VHCUBCMNXLUBQZ-HNNXBMFYSA-N	448.548	3.827	30	40	IHEB	
CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccc(OC)cc3)C(=O)N2CC)cc1	100974288	STJZBMRFGQEPLG-GKVQKNEHSA-N	430.551	3.939	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1F	102597338	LDMSSYDOCFNOSS-LFVOPCPISA-N	432.517	3.658	30	40	IHEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1	218064385	RSCHRVIRICTKQC-WFXMLNOXSA-N	435.929	3.742	30	40	IHEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccccc1	408720191	ZEIWQBBYMRJWGU-XLYSNTOMSA-N	428.488	3.805	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccn1	102707786	WUGDGPNIUNCJID-MOBKVPTQSA-N	437.540	3.552	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(C)cs1	107681390	ZVWAHGYHWVNZLT-UHFFFAOYSA-N	431.543	3.547	30	40	IHEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316660	KMNGYBVJHGULIL-ZOSYWJFYSA-N	446.569	3.793	30	40	IHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)c1	107916441	CRJYRHAZWRGJTN-MDNXXNMWSA-N	430.460	3.654	30	40	IHEB	
Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1	2248206	LHZNSLKVTNBLQP-IPPBACCNSA-N	439.454	3.513	30	40	IHEB	
COc1ccc(CCn2c(O)c(C(=O)c3ccc(C)cc3)c(C)c(C#N)c2=O)cc1OC	16752917	SJBIXENPMUFBAF-UHFFFAOYSA-N	432.476	3.533	30	40	IHEB	
CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@]12C	70665959	VWUYCCFTZNMQOR-DAVHQJNUSA-N	444.499	3.597	30	40	IHEB	biogenic
N#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1	14855812	OXJIPKUSKDRJHY-UHFFFAOYSA-N	431.561	3.873	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(OC)cc1	9031694	NBDXGVYLXQUVCZ-AWEZNQCLSA-N	438.509	3.988	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cn1	409407163	LKWJTZAXSHXMQY-OGCKGYDTSA-N	438.827	3.577	30	40	IHEB	
CC[C@@H](C)Oc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409407306	TTWARWBBUHIUDV-PEMVHADBSA-N	447.329	3.776	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OC	409292850	IFUNEDDEFJGUJT-UHFFFAOYSA-N	431.246	3.520	30	40	IHEB	
COc1cc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1OC	12323091	YMBHZJNKCBRMFF-YBTHPKLGSA-N	438.440	3.668	30	40	IHEB	
N#Cc1ccc(CN2CCC(N3CCN(c4ncccc4C(F)(F)F)CC3)CC2)s1	252494090	NKRZGOXGDHYZQA-UHFFFAOYSA-N	435.519	3.820	30	40	IHEB	
COc1ccc(CN2C(=O)CS/C2=N/N=C/c2cc(Br)ccc2OC)cc1	2361090	YBVQKPOCTDHEDI-UIEFACPBSA-N	448.342	3.932	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(F)cc1	20149929	OMVBDXVCJUNQMK-SFHVURJKSA-N	431.533	3.819	30	40	IHEB	
CCOC(=O)c1cccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)c1	1355031	ZLVJANNTQQPOER-UHFFFAOYSA-N	449.488	3.785	30	40	IHEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)cc1	2055248	GCPIVAWFBJYDCH-JOCHJYFZSA-N	441.524	3.796	30	40	IHEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCC)c(OC)c1	2055472	PMCZZKWBWGJKNA-JOCHJYFZSA-N	429.513	3.642	30	40	IHEB	
CC[C@@H](Sc1nc(O)c(C#N)c(-c2ccc(OC)cc2)n1)C(=O)Nc1cc(C)on1	2104911	WRDITJXQEJDYMS-OAHLLOKOSA-N	425.470	3.535	30	40	IHEB	
C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)cc1OC	2215917	HMZCMAMLXIVHFS-UHFFFAOYSA-N	430.555	3.864	30	40	IHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1	9302651	XHNCUUCUWOMSCJ-CQSZACIVSA-N	429.571	3.948	30	40	IHEB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1	9445364	BJNLQSASMVCHLX-AWEZNQCLSA-N	429.567	3.924	30	40	IHEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1	12825696	GJDVJVXAIXTWKS-AWEZNQCLSA-N	434.477	3.846	30	40	IHEB	
C=CCc1cc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc(OC)c1O	72393157	NLYSCFYZHOQTDK-HXUWFJFHSA-N	432.524	3.654	30	40	IHEB	
C[C@@H](Oc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2C)c1	102783938	XUQROTVKIODPLE-LWYOUWALSA-N	429.542	3.686	30	40	IHEB	
C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)c2ccccn2)CC1	257333865	YDKTUUKRLPKTNX-UHFFFAOYSA-N	440.547	3.911	30	40	IHEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1	409359630	PBZRCTATTUQVFR-BOPFTXTBSA-N	427.869	3.917	30	40	IHEB	
CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)N[C@H](C#N)c1cccc(C(F)(F)F)c1	505923071	PKVJWLYEWHDUFH-WOJBJXKFSA-N	446.404	3.754	30	40	IHEB	
COc1ccc(N/C(C)=C2/C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1	604406123	WXFUAJKLUJXFAX-RBGRDOKPSA-N	449.459	3.689	30	40	IHEB	biogenic
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C#N)cc3)CC2)c1C	3429401	FFGMUTSXCIHGJC-UHFFFAOYSA-N	425.554	3.831	30	40	IHEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5cccnc5)c4ncn3n2)cc1	9060808	VFVXJGSMLLVQEL-KKMKTNMSSA-N	441.495	3.698	30	40	IHEB	
COC(=O)N1CCc2c(sc(NC(=O)c3ccc(Br)s3)c2C#N)C1	9446675	SJQGJADRYCOUCF-UHFFFAOYSA-N	426.317	3.821	30	40	IHEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639410	QZODXSALRSCZEM-ODLVHFPJSA-N	440.896	3.760	30	40	IHEB	
C[C@H](C#N)Oc1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1	58316831	PPGAJHZDMZCVRS-HXUWFJFHSA-N	439.515	3.994	30	40	IHEB	
COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(Cc5ccco5)c4ncn3n2)cc1	95101272	ZXDHRVTUUCQUTP-GATIEOLUSA-N	430.468	3.896	30	40	IHEB	
CC(C)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCC(C)C	100495040	QQHADWZDVUBJKG-UHFFFAOYSA-N	428.364	3.852	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(N(C)C)cc2)cc1	102646384	NHKVFWDPGOUSBF-HOGKFDNTSA-N	432.476	3.976	30	40	IHEB	
O=[N+]([O-])c1ccc(N/N=C2/C=Cc3ccccc3/C2=N/Nc2ccc([N+](=O)[O-])cn2)nc1	104364320	SBDWCCOPFXPIGR-ZPXPMYSTSA-N	430.384	3.604	30	40	IHEB	
O=C(O)c1cc(/N=C\c2cc(Br)c(I)o2)ccc1O	408952570	LWAJUFSIFBEAMR-WCSRMQSCSA-N	435.999	3.801	30	40	IHEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(N)=O)c3ccccc23)C1=O	409147004	UHGWWHLQWJKEJS-UNOMPAQXSA-N	447.516	3.670	30	40	IHEB	
Cc1ccc(COc2cc(N(C)C)ccc2C=Nn2c(O)nc3ccccc3c2=O)cc1	409348040	PXAMSXNHUMPANT-UHFFFAOYSA-N	428.492	3.938	30	40	IHEB	
CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12	2246012	GMGCGULDVOUAPG-MZJWZYIUSA-N	446.511	3.770	30	40	IHEB	
Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)Nc2sccc2C#N)cc1	9128273	IGXSSSNRXDULGN-UHFFFAOYSA-N	425.466	3.528	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1cc2ccccc2o1	20149660	COROOIJCMFPXAV-HSZRJFAPSA-N	446.503	3.733	30	40	IHEB	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)COc2ccccc2)CC1	21799774	FSEXZEQOMJMKLR-DHZHZOJOSA-N	432.455	3.583	30	40	IHEB	
Cc1ccc(OCCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)c(C)c1	102787793	BQKNHVFERWEWBE-FLFQWRMESA-N	429.542	3.524	30	40	IHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@@H]2c2ccc(Br)cc2)cc1	102874020	GNBHZKPTISLFQM-SELCWUDQSA-N	430.298	3.562	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccc(OC)cc1	224484318	ZXPYLJWYVIQABY-UHFFFAOYSA-N	437.521	3.719	30	40	IHEB	
N#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1	408844524	DMXBNIXVLSUHER-JLHYYAGUSA-N	432.288	3.727	30	40	IHEB	
COc1cc(/C=C2\SC(=Nc3cccc(F)c3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O	409008764	GJHHEALDEDMLHQ-POLMGMPPSA-N	430.457	3.920	30	40	IHEB	
O=C1CSC(=S)N1/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	409340048	PJIRHQQRLZPNTB-SOFYXZRVSA-N	426.273	3.812	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	626260	NGEIFOVGVAGVAM-HXUWFJFHSA-N	429.513	3.880	30	40	IHEB	
O=C(O)COc1ccc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2	665802	PDRDJMMDVAHCEE-UHFFFAOYSA-N	446.297	3.614	30	40	IHEB	
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCCSCc1ccccc1C#N	8718890	JPNSSSATECTNLL-FQEVSTJZSA-N	431.508	3.640	30	40	IHEB	
C[C@@]12C(=O)N(/N=C/c3c(Cl)cccc3Cl)CC(=O)N1CCc1c2[nH]c2ccccc12	9034119	WFYFXKPWAOXJDA-JRASGKOJSA-N	441.318	3.951	30	40	IHEB	biogenic
COc1cc(OC)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br	12403694	KSVFHRXBGYBNNV-CAOOACKPSA-N	425.195	3.729	30	40	IHEB	
C=C(CO)C[C@H](CC(=C)CCS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	16941343	UXQBTNUFIITBHP-QFIPXVFZSA-N	434.579	3.578	30	40	IHEB	
Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccccc3C(F)(F)F)nc12	35311718	GVIWHHRQGZZGCT-UHFFFAOYSA-N	434.443	3.824	30	40	IHEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(N2)c2ccccc2C1=O	100634033	YCGYTXQRTNHZGD-OAHLLOKOSA-N	440.286	3.556	30	40	IHEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1	102609052	UEUQXYKBMHUSOI-HOGKFDNTSA-N	436.508	3.819	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102718423	PRQHVZVXLTYHEP-WOOAAIBNSA-N	435.392	3.526	30	40	IHEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309689	TYQITRANSBZZRH-MDXMNTSKSA-N	440.896	3.760	30	40	IHEB	
N#Cc1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)sc2c1CCC2	9860908	BAHMICKIMLJWAN-ILWKUFEGSA-N	429.501	3.672	30	40	IHEB	
O=C(/C=C/c1ccccc1)N1CCN(C/C(O)=N/c2nnc(-c3ccccc3)s2)CC1	13347293	VXDVGLPMMCGDKF-VAWYXSNFSA-N	433.537	3.651	30	40	IHEB	
CCOCCC/N=C1\Sc2nc3cc4c(cc3cc2CN1C[C@@H]1CCCO1)OCO4	13511131	NPGCGFSAPUXMNR-ANZZGNCFSA-N	429.542	3.833	30	40	IHEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1cccc(OC)c1)N1c3ccc(Cl)cc3C=C[C@H]21	13721174	MXSBLONLZBEEEB-GXRSIYKFSA-N	448.906	3.603	30	40	IHEB	
CCOC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C	13799042	KGCDZHXZLPRSGN-LYBHJNIJSA-N	425.514	3.880	30	40	IHEB	
C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O	23402711	QZCRDTFPBKPAHZ-SANMLTNESA-N	439.471	3.964	30	40	IHEB	
COc1ccccc1NS(=O)(=O)c1ccc2oc(=S)n(CN(C)CCC#N)c2c1	25158984	KKNZKHIGGTZZBD-UHFFFAOYSA-N	432.527	3.576	30	40	IHEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccs3)ccc2O1	102771520	ZOHNOPOXQHYKFC-UGUUBBIDSA-N	449.532	3.780	30	40	IHEB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)cc1Cl	222604721	PRXTWXKPFFKLRP-MRXNPFEDSA-N	447.944	3.650	30	40	IHEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	408728878	VVUGTOCDOOGDCD-URFUVCHWSA-N	438.439	3.519	30	40	IHEB	
C#CCN1C(=O)S/C(=C/c2ccc(OCC=C)c(I)c2)C1=O	408916450	CJYWKIFFMLXULY-GXDHUFHOSA-N	425.247	3.526	30	40	IHEB	
COCCn1c(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)nnc1-c1ccncc1	3264865	MVPANNCWPYMHRA-RCCKNPSSSA-N	449.580	3.959	30	40	IHEB	
N=C1NN(C(=O)c2ccncc2)C(=N)/C1=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	8694847	YWDOVJFGMWDCQV-QSLPWZOOSA-N	443.311	3.502	30	40	IHEB	
CN(CCC(=O)Nc1sc2c(c1C#N)CCCCC2)CC(=O)Nc1ccc(F)cc1	13057322	YYWKWGWSYZSKOP-UHFFFAOYSA-N	428.533	3.927	30	40	IHEB	
CCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3ccccc3Cl)C2=O)cc1	13303222	JHBUDXSEYRGWME-UXHMZNKVSA-N	430.917	3.662	30	40	IHEB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O	14247653	SVDGBVNWZLGSNN-RUZDIDTESA-N	425.444	3.921	30	40	IHEB	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc(Br)c1O	15931989	DWUXTONVXGOPRB-ZSOIEALJSA-N	449.282	3.753	30	40	IHEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCc2sccc2C1	22006341	SDQNVOBGPVAIMD-UHFFFAOYSA-N	444.557	3.921	30	40	IHEB	
C=CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCN(C[C@@H]4CC=CCC4)C3)nn2c1O	257249851	JJZRFZFCDWCGLK-WOJBJXKFSA-N	437.588	3.514	30	40	IHEB	
O=C(O)COc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1Br	408909624	HQUYZGOUEXRAGM-WSVATBPTSA-N	428.626	3.920	30	40	IHEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3cccc4ccccc34)NC2=O)cc1	2661460	XCTIMPHNJGLKBN-PGLVWIQMSA-N	432.505	3.799	30	40	IHEB	
CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)OCC)/C(=N/Nc2ccccc2)C[C@]1(C)O	8435062	DLNWQENGZDNWIT-DIUUWBFFSA-N	438.524	3.752	30	40	IHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)C1CCCCC1	9448056	KIJSHVRHPDZGED-XZHYIPMRSA-N	426.991	3.517	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cnccn2)C1	19015844	ZDUVKLBFDIJQEV-HHHXNRCGSA-N	440.547	3.911	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C	33834312	PBXIKDOGPGSDNF-BHUMEAIXSA-N	425.525	3.950	30	40	IHEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC1(CS(C)(=O)=O)CC1	89484226	NNJIYPFYSQZZIM-UHFFFAOYSA-N	427.979	3.613	30	40	IHEB	
CC(C)[C@]1(O)O[C@@](O)(c2ccc(F)cc2)[C@]2(c3ccccc3)O[C@@]12C(=O)Nc1ccccc1	100070390	NNEBPPHOMFPLDK-XPGKHFPBSA-N	449.478	3.649	30	40	IHEB	in-vitro
COc1cc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)ccc1O	102487953	BFDIHBPPVCXQBU-JBCNATCCSA-N	446.415	3.935	30	40	IHEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)n1	102749445	BILPTOOAGHFGSI-MOBKVPTQSA-N	436.556	3.590	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1	102798923	AZESUJOLMNYFNN-UDOZCRMJSA-N	427.884	3.949	30	40	IHEB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)c(Cl)c1	226081202	DOADDDYISVYTAE-UHFFFAOYSA-N	435.933	3.502	30	40	IHEB	
COc1ccc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C#N)cc2c1	1354624	RBLHHCSNPJTWTO-UHFFFAOYSA-N	436.512	3.695	30	40	IHEB	aggregator
Cc1cccc(C)c1/N=C1\NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1	12527818	VBHWRSGTJDXGFU-OAHLLOKOSA-N	428.583	3.742	30	40	IHEB	
N#Cc1c(CCCN[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n[nH]c1N	13139433	DIUYRPCYIVVQNM-IBGZPJMESA-N	442.445	3.785	30	40	IHEB	
Cc1ccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3C(=O)Nc3cccc(C#N)c3)n2)cc1	15675818	YPUKHQYBWQTYSX-FQEVSTJZSA-N	425.452	3.971	30	40	IHEB	biogenic,in-vitro
C=CCN1C(=O)/C(=C/c2cc(Br)cc(Br)c2O)C(O)=NC1=S	32101846	JYHOASTYVSINQL-WEVVVXLNSA-N	446.120	3.570	30	40	IHEB	
CC(C)(O)[C@@H]1O[C@@H]2CC[C@@]3(C)[C@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=CC1=O	71789708	ACNHBCIZLNNLRS-RHFDMOJNSA-N	435.564	3.957	30	40	IHEB	in-vitro
C=CCn1cc(CN2CCC(C[C@@H]3CC(c4ccccc4F)=NO3)(C(=O)O)CC2)c(C)n1	72389711	YCLYHNWTAQJXFU-IBGZPJMESA-N	440.519	3.767	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973636	HRFLTRDLCRMFOV-HATACVMWSA-N	447.469	3.581	30	40	IHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccncc3)oc12	102746614	QKQULEKNHYAJMT-JBCNATCCSA-N	441.443	3.853	30	40	IHEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102804479	UEIHGUPGTKCJBI-WOOAAIBNSA-N	436.395	3.535	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@@H]2CCCC/C2=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	104167583	GISPFVCSQBFBTA-JUJXNAJKSA-N	432.458	3.996	30	40	IHEB	
C#CCCC1(CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCc2ccc(F)cc2)N=N1	1615612278	GBLDBVCREZCNNU-QHCPKHFHSA-N	446.526	3.794	30	40	IHEB	
N#Cc1ccc2c(c1)CCC[C@H]2N1C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)cc2)C1=O	1615613773	YAQCWNRICYLPPI-RBUKOAKNSA-N	429.398	3.997	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1	102861766	QOPRZJNDNDYWJA-HOGKFDNTSA-N	430.460	3.721	30	40	IHEB	
O=C(C[C@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccc(F)cc1	105757134	AMHZEIDWEBSMGO-BLIPUPTRSA-N	427.501	3.965	30	40	IHEB	
C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1	12978963	XEHNOLWDBWLPJN-HNNXBMFYSA-N	440.466	3.529	30	40	IHEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21	8718523	LFKDQBQSNUOQHG-UHFFFAOYSA-N	436.777	3.762	30	40	IHEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4cc3n2C(C)C)cc1[N+](=O)[O-]	9281998	QUFJIBPUYASCBE-XTCLZLMSSA-N	441.447	3.665	30	40	IHEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(Br)cc3C)C(=O)NC2=S)cc1	9311500	CMLWHOKKIBHSRO-LKKXKRCMSA-N	430.327	3.832	30	40	IHEB	
Cc1ccc(COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2[N+](=O)[O-])cc1	409410068	YMDKLJRBLHAMKH-IDPBPBMLSA-N	431.448	3.623	30	40	IHEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)s1	224382770	BODDXSDJLVFGPR-CYBMUJFWSA-N	447.007	3.653	30	40	IHEB	
CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1	16139098	MZDQEMQKRAMBSK-QGMBQPNBSA-N	437.275	3.646	30	40	IHEB	
COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1C	3352035	QTPXSMNONQEYAM-UGAXZCSASA-N	440.496	3.663	30	40	IHEB	
O=C1C(N2CCN(c3ccccc3)CC2)=C(n2nnc3ccccc32)C(=O)c2ccccc21	2697774	XYBQFJVUIVFOEO-UHFFFAOYSA-N	435.487	3.501	30	40	IHEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4cccnc4)o3)cc2)CC1	12421255	FBOMTSIXYLIYTA-UHFFFAOYSA-N	437.525	3.641	30	40	IHEB	
O=C1/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	100006199	SNQFCAIYQKIZND-BSYVCWPDSA-N	430.380	3.722	30	40	IHEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1/N=C/c1ccccc1	2104144	RPTRLRALCMUVPZ-QNWUODSUSA-N	434.499	3.887	30	40	IHEB	biogenic
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1	9414101	ACVVOMLLDNSQKI-OAQYLSRUSA-N	425.481	3.796	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	9451223	SMDMXUJVZPSMEZ-IOGQSSPCSA-N	434.970	3.574	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(F)c3)S2)cc1	12469348	CHNJASYDKNWQBP-FGGSVNHKSA-N	443.500	3.983	30	40	IHEB	
O=S1(=O)N=C(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)c2ccccc21	17096756	ILHPCUVPPYYNQB-RGVLZGJSSA-N	430.283	3.782	30	40	IHEB	
CCc1nc(C(=O)OCCNc2ncccc2C#N)nn1-c1c(Cl)cccc1Cl	65567134	KCOLKIJDKMVHMD-UHFFFAOYSA-N	431.283	3.672	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1	102369148	UFFPDFRDEVYARD-MOBKVPTQSA-N	446.507	3.577	30	40	IHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	102798540	IZWWZGYBCUGTFO-UYTDBDHRSA-N	440.412	3.520	30	40	IHEB	
COc1cccc(/C=C2/Oc3cc(OCC(=O)NCCC(C)C)ccc3C2=O)c1OC	526052337	QDHQLOMDAFDLMR-CIAFOILYSA-N	425.481	3.861	30	40	IHEB	
N#Cc1ccc(N2CC[C@H](C(=O)N[C@@H]3CCC[C@@H]4CN(Cc5ccccc5)C[C@H]43)C2)c(F)c1	588000147	PCQXMTPSUVYYKW-STAYPELNSA-N	446.570	3.941	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc4ncccc34)nnc12	11328923	NIRNOJUCNDJXBR-UHFFFAOYSA-N	442.504	3.509	30	40	IHEB	
C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)c1ccc(F)cc1	32579335	BFCIGVDCAGBBJN-UHFFFAOYSA-N	428.464	3.899	30	40	IHEB	
C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(C)cc2)cc1	35993554	UXDSFGVYXADNHH-BBTUJRGHSA-N	434.414	3.664	30	40	IHEB	
COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F	95686727	USFGKFMVGHXGNG-UHFFFAOYSA-N	426.081	3.693	30	40	IHEB	in-vitro
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	101299147	MLNOHFUJJCCFKY-GFGLJSBJSA-N	426.991	3.912	30	40	IHEB	
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	103002678	RPZFCVKTPLFZJU-YTFSRNRJSA-N	425.444	3.618	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@]2(C)CCCN(c3ccc(OC)cc3)S2(=O)=O)cc1	225951947	CZFLDFZNXGPIAZ-QFIPXVFZSA-N	430.526	3.587	30	40	IHEB	
O=C(O)COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br	409068774	VIUSXOIZXSDCLN-UHFFFAOYSA-N	446.297	3.614	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O	409331790	IAZKNWAJABDTHN-UHFFFAOYSA-N	431.246	3.608	30	40	IHEB	
CCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCC(=O)Nc1ccccc1C	409345149	JZTUZDMYSRQTTN-SSDVNMTOSA-N	443.550	3.605	30	40	IHEB	
COc1ccc([C@H]2C3=C(N=C4C2=C(O)N(C)C(=O)N4C)c2ccccc2C3=O)cc1OC	3641059	KGFXKYRHJXECPG-KRWDZBQOSA-N	431.448	3.574	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1	8837950	POCMJFXEIIEEAA-WOOAAIBNSA-N	443.569	3.532	30	40	IHEB	
O=C(N[C@]1(C(F)(F)F)N=C(O)N(c2ccc(F)cc2)C1=O)c1cccc(C(F)(F)F)c1	9216114	HFOWNLMBBMGYJU-INIZCTEOSA-N	449.282	3.794	30	40	IHEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1	9466727	LRDVTANBMXOFDJ-GOSISDBHSA-N	443.488	3.733	30	40	IHEB	
COc1ccccc1[C@@H]1Cc2c(cnc3[nH]n(-c4ccccc4)c(=O)c23)C(=O)/C1=C\N(C)C	13639725	MQUZSODHNJFRHV-IGCAKMCNSA-N	440.503	3.691	30	40	IHEB	
O=C(O)COc1ccccc1/C=C1/S/C(=N\c2ccc(Br)cc2)NC1=O	16910031	GLYGFBCTTKLYGA-OQLLNIDSSA-N	433.283	3.804	30	40	IHEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C	20309896	AIMAHESQWNZWLS-FQEVSTJZSA-N	428.916	3.802	30	40	IHEB	
Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3ccc(C#N)cc3)n2)cc1	32624128	BTKYRFCWCMPVRI-UHFFFAOYSA-N	427.869	3.503	30	40	IHEB	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)c2C#N)C1	32666465	CDHCUOGAVADSDB-LFVRLGFBSA-N	442.585	3.820	30	40	IHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Br)cc2)o1	101069872	YQCTWRHSFARBKJ-IBOXJLQUSA-N	440.253	3.767	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1	101288162	FXQACYRSJSRKMG-HOGKFDNTSA-N	427.460	3.663	30	40	IHEB	
CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OCC)cc2)n(C)c1=O	101462310	BIOPXKNEPWUSHH-UHFFFAOYSA-N	439.560	3.808	30	40	IHEB	
COc1cc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c([N+](=O)[O-])cc1OC	102287143	YOICSEBQNIAWGL-UFFVCSGVSA-N	440.452	3.649	30	40	IHEB	
C=CCN(c1ccccc1C(=O)OC)S(=O)(=O)c1ccc(OC)c(Br)c1	224878399	VDRVYUMMJMHEAR-UHFFFAOYSA-N	440.315	3.626	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC	408876582	MMNWLUOBKOSSAU-GDNBJRDFSA-N	428.897	3.745	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1ccc(Cl)c(Cl)c1	9122908	ADVULEBIQBJQCD-GHNGSUTGSA-N	434.323	3.762	30	40	IHEB	
N#Cc1ccccc1NC(=O)CCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	12891361	NUKKKTQIIHTQJU-UHFFFAOYSA-N	437.853	3.776	30	40	IHEB	
CC(C)OC(=O)c1ccc(N2CSc3nc(-c4ccccc4)c(C#N)c(=O)n3C2)cc1	13691915	GDYKAASQTPFSGQ-UHFFFAOYSA-N	432.505	3.874	30	40	IHEB	
CC1(C)CC(=O)C2(OC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)C(=O)C1	34771975	AGZPMZAXYMKWSC-FQEVSTJZSA-N	427.453	3.754	30	40	IHEB	
Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)Nc1ccc(OCC#N)cc1	40141383	VXKCLXGJTFEEDU-UHFFFAOYSA-N	429.402	3.987	30	40	IHEB	
C=CCOc1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC2)cc1OC	58161730	HEDHIMNPBZBQPK-VKXNWWILSA-N	434.536	3.623	30	40	IHEB	
O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102862883	QXRJJTJOYOYBNZ-YDJIHCHBSA-N	444.399	3.919	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC	205689042	QXGBHXJHKUORDQ-XNTDXEJSSA-N	425.890	3.903	30	40	IHEB	
CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218669929	SNHRSQWILNUXIV-ZRCGQRJVSA-N	429.538	3.651	30	40	IHEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)ccc1O	409069151	CDSLQQGJPDSABC-UHFFFAOYSA-N	425.481	3.679	30	40	IHEB	
CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)S2)cc1	409132341	ZYWUHANRQCGPLZ-ZHZULCJRSA-N	427.501	3.953	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccccc1CC	409328932	AQUDCBFEECZUOY-UHFFFAOYSA-N	449.580	3.996	30	40	IHEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1C	6155955	QMJASJYDXSDPTM-UNMCSNQZSA-N	427.522	3.686	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccccc1	8837289	CQZOSDAWZXTKBQ-WOOAAIBNSA-N	443.341	3.823	30	40	IHEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCc1ccco1	12421207	TZORXQVLHPBQGX-UHFFFAOYSA-N	426.498	3.983	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)nnc1-c1ccncc1	16194054	AZCYDXBWYDEJMU-UHFFFAOYSA-N	443.916	3.697	30	40	IHEB	
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@@H](C)[C@@H]2[C@H]1O	20466291	JHEOAFUJCMLHIC-PWPMMBIBSA-N	439.600	3.616	30	40	IHEB	biogenic,in-vitro
COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1	21722020	KPQBVQNYENZZNY-QHCPKHFHSA-N	425.554	3.881	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2Cc1cn(C)nc1-c1ccc(C#N)cc1	97238693	NUZMTVICAJBQTJ-UHFFFAOYSA-N	449.580	3.552	30	40	IHEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccco2)nc1C	102699809	LAVBPFPJMWXLMY-DPEHCCBOSA-N	442.449	3.749	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	102803733	XXMSPOIFWVUQQP-NHFXJNLRSA-N	431.404	3.625	30	40	IHEB	
COc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)ccc1OCC#N	409058540	YGOJCMFCGQFQNX-UYRXBGFRSA-N	428.441	3.852	30	40	IHEB	
COc1ccc(CNC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)cc1	662281	GCNZWJKTJZGNDE-UHFFFAOYSA-N	433.489	3.766	30	40	IHEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1	2625542	MPHJKRQWGVZJSI-LAUBAEHRSA-N	447.992	3.924	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c1	9008911	ANPMUMMLZVUAIG-QFIPXVFZSA-N	430.460	3.877	30	40	IHEB	
Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)n1	12555562	DSBWWNKDBMXORW-GOSISDBHSA-N	449.454	3.936	30	40	IHEB	
N#Cc1cc(C#N)c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nc1N	23936948	PHXOOYCCXAZNEK-OAHLLOKOSA-N	434.506	3.532	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O	100581931	WUTWLGJVSNRQJV-JOCHJYFZSA-N	443.540	3.973	30	40	IHEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1	102856446	MFZSXZMDUVZJET-VCJOYTQFSA-N	442.855	3.849	30	40	IHEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1	102927102	ZHIYJWZUJFXXRQ-NHFXJNLRSA-N	438.436	3.662	30	40	IHEB	
CCOCCC/N=C1/SC[C@H](CC)N1C(=O)COc1ccc(Br)cc1	103460032	RYYNNIHHTQAPBE-LZICOFPGSA-N	429.380	3.965	30	40	IHEB	
COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C	1085641	XOOMBJRRBDCCSN-WSDLNYQXSA-N	438.513	3.786	30	40	IHEB	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2ccc(OC)c(O)c2)C1=O	1165613	MFCDGCWEUBMVHS-LDADJPATSA-N	427.478	3.953	30	40	IHEB	
O=C1/C(=C/c2ccccc2Br)Oc2cc(OC(=O)N3CCOCC3)ccc21	2441474	BSCRJDPLUWTYKV-WQRHYEAKSA-N	430.254	3.896	30	40	IHEB	
COC(=O)c1ccc(/C=N/N2C(=O)c3ccccc3N[C@@H]2c2ccc(C(=O)OC)cc2)cc1	3342974	JLPSRSJDTVWZTJ-WGLQLPMYSA-N	443.459	3.860	30	40	IHEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)n1	13734579	RRVYVCNAVAFPGJ-QFIPXVFZSA-N	436.556	3.747	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F	26532715	BFJRFKXCCFWFAT-FQEVSTJZSA-N	441.459	3.572	30	40	IHEB	
N#Cc1cccc(S(=O)(=O)Nc2cc(-c3nnc4n3CCCCC4)c(F)cc2F)c1	28245065	WRXZROZWQQGARM-UHFFFAOYSA-N	429.452	3.622	30	40	IHEB	
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@@H]4C)[nH]c(=O)c32)cc1	59816820	AVEDABZWSJCOGQ-RLFYNMQTSA-N	435.528	3.635	30	40	IHEB	
CCOC(=O)c1c(NC(=O)NCc2cccc(C(F)(F)F)c2)c(C#N)cn1CCOC	95942312	IXLAWDRUFYTERD-UHFFFAOYSA-N	438.406	3.523	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1F	102741133	NBTRWGGOYVKOEB-WOOAAIBNSA-N	441.484	3.604	30	40	IHEB	
COc1cc(/C=N/c2ccccc2C)cc(I)c1OCC(=O)O	409215025	ZUNGRKKNBJPXOD-DJKKODMXSA-N	425.222	3.822	30	40	IHEB	
CC1(C)c2ccccc2N(CC(=O)NCC#N)[C@@]12C=Cc1ccc(Br)cc1O2	2257338	GERMWBFUXVAZLZ-JOCHJYFZSA-N	438.325	3.989	30	40	IHEB	
CCOC(=O)c1cccc(N2CC(=O)C(c3nc(-c4ccc(OC)cc4)cs3)=C2N)c1	8992310	SPGMHWZWOUFQEA-UHFFFAOYSA-N	435.505	3.712	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1	13845524	OPWCQZBCTNMBCX-UHFFFAOYSA-N	428.489	3.922	30	40	IHEB	
N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1	14738146	MRYVXJATOMZHRB-UHFFFAOYSA-N	447.944	3.794	30	40	IHEB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)COc2ccccc2C#N)cc1	22020972	JDMVNJSTXGQIDU-UHFFFAOYSA-N	429.476	3.557	30	40	IHEB	
CCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	32838782	IYDCVVQGMVHEQP-UHFFFAOYSA-N	429.542	3.517	30	40	IHEB	
CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@@H]1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O	100586151	NXFGKGXCQVROSM-HLAWJBBLSA-N	443.532	3.866	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1F	408596009	LZUZTXWQJCZPEM-UHFFFAOYSA-N	426.473	3.788	30	40	IHEB	
C#CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc1	408632867	KUHUJUMLGKQPAN-GRSHGNNSSA-N	438.461	3.984	30	40	IHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OC(C)C	409363411	VZBNXFFSHXLKBA-UHFFFAOYSA-N	446.301	3.933	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1	9424968	PBOTVJAUWIETFX-RBZFPXEDSA-N	427.884	3.888	30	40	IHEB	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NCC(=O)O)c2C#N)cc1	12370994	VFXPESSGQBBZHH-UHFFFAOYSA-N	433.489	3.589	30	40	IHEB	
C=CCN(C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1nc(-c2ccccc2)cs1	12920994	BRLZKYXKLRACOO-UHFFFAOYSA-N	439.562	3.965	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC	17207911	DDEBPNBTCPWUSM-OAQYLSRUSA-N	425.481	3.627	30	40	IHEB	
N#Cc1ccccc1-c1ccccc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35310646	HYPKDXXQNSQMMX-UHFFFAOYSA-N	444.516	3.948	30	40	IHEB	
COc1ccc(Cc2nnc(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)n2N)cc1	102307430	BVMNYHXZAGJJJN-KGENOOAVSA-N	449.580	3.564	30	40	IHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccco2)s1	102369201	QRYHHINVONSPHK-HVESIFNPSA-N	425.466	3.853	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2Cl)cc1	102514397	WVULRUXAQAQIBK-ZYNFKTDBSA-N	427.884	3.949	30	40	IHEB	
COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OC(C)=O	2772938	OCDOTQGYKDZHEC-UHFFFAOYSA-N	448.212	3.688	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(F)cc1	4766730	ZBENHSAYFWWXHA-DRWCTHJISA-N	441.499	3.925	30	40	IHEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(c1ccccc1)c1ccccc1	9813098	LBVFWHHDNQBGKD-SFHVURJKSA-N	441.487	3.990	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	20024796	IUEUZUJGZDDVPK-FQEVSTJZSA-N	428.916	3.879	30	40	IHEB	
Cc1cc(NC(=O)[C@@H](c2ccccc2)N2CCCN(Cc3ccc(C#N)cc3)CC2)no1	21406491	GHQCYFMYBMMTRO-XMMPIXPASA-N	429.524	3.742	30	40	IHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	102595844	NUYDBNSIIXYZLT-SBONIWPVSA-N	449.642	3.715	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1	102644024	APGWUQLVRKYAGT-UDOZCRMJSA-N	427.884	3.949	30	40	IHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc(O)c1	170264005	CLZWWUHJBYMHJL-FQEVSTJZSA-N	440.452	3.694	30	40	IHEB	
C=CCOc1ccc(NC(=O)C2(NS(=O)(=O)c3cccs3)CC2)c2ccccc12	225930547	PVGJRIOVALRPLY-UHFFFAOYSA-N	428.535	3.916	30	40	IHEB	
C#CCOc1ccc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1I	409022501	CPSGOOMOPHPQIG-NTEUORMPSA-N	427.263	3.748	30	40	IHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Cl)c(O)c(OCC)c2)S1	409081774	HZARCSYHCMCXOU-UVTDQMKNSA-N	439.917	3.792	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc1OC	409217376	PQHPGXUOJQBWQV-SXGWCWSVSA-N	438.933	3.722	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC	409322645	MMGSSWCHGUVKKI-UHFFFAOYSA-N	445.273	3.911	30	40	IHEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2ccccc2F)c1	409408071	OXFVUKRZZJFNIU-PCNTZYQVSA-N	433.483	3.612	30	40	IHEB	
COC(=O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C/c1ccc3c(c1)OCO3)C2=O	1081803296	YYVVDFJGEUOZAV-GVLJNOETSA-N	445.427	3.827	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1	662219	AMAYHHYQYKBRFH-PJXFJRINSA-N	429.473	3.593	30	40	IHEB	
C=CCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12	2356453	XNPBBCCRUZCJPQ-UHFFFAOYSA-N	432.480	3.769	30	40	IHEB	
CCCC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O	6172874	AIRFQCNXBBRVAM-ALDSOSFCSA-N	431.539	3.566	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1	9007704	DXNXURGSXVHHCW-HOGKFDNTSA-N	434.492	3.815	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(F)cccc2Cl)c([N+](=O)[O-])c1	9443164	VKAXXILURKTWCV-RGVLZGJSSA-N	428.873	3.864	30	40	IHEB	
CCCCOC(=O)C[N+]1(CCNC(=O)COc2ccc(Cl)cc2Cl)CCCCC1	9553751	BUQOKHIUIBLMAD-UHFFFAOYSA-O	446.395	3.832	30	40	IHEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)CC(=O)Nc1cccc(F)c1	12819738	QMIPMKDXUIDWFW-CQSZACIVSA-N	428.533	3.925	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1	20149653	BCUKCVAZCHWNGO-LJQANCHMSA-N	443.569	3.689	30	40	IHEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)cc1	24304876	RWOFGQXQJNDWKY-UHFFFAOYSA-N	447.488	3.561	30	40	IHEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639409	QZODXSALRSCZEM-PXHRADQGSA-N	440.896	3.760	30	40	IHEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCCN1C(=O)c2ccccc2C1=O	32943406	CQDAIUICOJCSRY-UHFFFAOYSA-N	438.484	3.571	30	40	IHEB	
CC(C)(C)C(=O)NCCc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C#N)s1	95466316	PCISCEMOTUVMKU-UHFFFAOYSA-N	425.963	3.779	30	40	IHEB	
C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225024487	OXCSNZSISVNABA-UHFFFAOYSA-N	444.250	3.581	30	40	IHEB	
C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(OC)c(Br)c3)oc12	226237025	CNLILPHFISSBSK-UHFFFAOYSA-N	431.198	3.964	30	40	IHEB	
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2ccccc2F)c1	409356771	HMCKMBJFMLFTGM-UHFFFAOYSA-N	432.455	3.768	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OCC)c2)C(=O)NC1=S	1199405	LAFNJOPZFQHKIS-LDADJPATSA-N	440.496	3.616	30	40	IHEB	
N#Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl	12789678	XTVYHSNLWLEGMT-UHFFFAOYSA-N	431.945	3.958	30	40	IHEB	
CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccc(F)c(F)c1F	57735662	ZNYDYLADEXIRLW-UHFFFAOYSA-N	439.415	3.566	30	40	IHEB	
C=CCc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc(OC)c1OCC(=O)O	59678857	JTETXZWQBDATII-WQRHYEAKSA-N	442.468	3.918	30	40	IHEB	
O=C(Cn1cc(/C=N/N2C(=O)CSC2=S)c2ccccc21)Nc1ccc(F)cc1	409338581	MMNDMNQHZAXGSG-LSFURLLWSA-N	426.498	3.613	30	40	IHEB	
Cc1ccc(-c2nn(CCC#N)cc2C(=O)N2CCn3cnc(C(F)(F)F)c3C2)cc1C	1636882059	PSKRINPRNYQEJX-UHFFFAOYSA-N	442.445	3.952	30	40	IHEB	
Cc1ccc(-c2csc([C@H](C#N)C(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1	9282862	MJKHUYJPSSKSTP-GOSISDBHSA-N	425.535	3.859	30	40	IHEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(OC)cc4)CC3)o2)cc1	12418709	YPCCAFFCMHJILL-LFYBBSHMSA-N	444.491	3.696	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCCNCCO)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	12429087	WOPLFAPVKRXJGJ-LJQANCHMSA-N	449.334	3.544	30	40	IHEB	
COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)c1	13568599	CYKMHCATWYTOIQ-MAUKXSAKSA-N	437.492	3.725	30	40	IHEB	
C=CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	15913272	RZHMJAFHJNIOQA-QFIPXVFZSA-N	432.480	3.884	30	40	IHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1ccc(Cl)cc1	20309152	MBJCWKDYESMLJZ-GOSISDBHSA-N	435.307	3.839	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1Cl	22574950	HDDRODXOELZENX-FQEVSTJZSA-N	444.915	3.584	30	40	IHEB	
N#C[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1	23844417	RKFYXZNKNPFMRE-GOSISDBHSA-N	428.316	3.704	30	40	IHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc6c(c5)OCO6)CC4)[C@H]3C[C@@H]12	59408558	HFHCYGOTYVAQTL-KBDYNSQWSA-N	438.568	3.852	30	40	IHEB	biogenic
COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408731325	LTVMGMMERRSSRJ-FQEVSTJZSA-N	427.482	3.564	30	40	IHEB	
Cc1cnc(Nc2cc(C(=O)N3CC=C(CCC(=O)NO)CC3)c3ccccc3n2)s1	643550862	PZDFYSIFFMEYEO-UHFFFAOYSA-N	437.525	3.801	30	40	IHEB	
COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1NS(=O)(=O)c1ccc(F)cc1	2633869	IRDNQQHZNZCUGX-UHFFFAOYSA-N	425.441	3.759	30	40	IHEB	
C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CCCCC4)n3N)c2C#N)C1	3452283	PLMGUDNBGPMBCL-LBPRGKRZSA-N	430.603	3.828	30	40	IHEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1	9353057	QUXCYUHKHORHGT-QFIPXVFZSA-N	441.491	3.508	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)NC(=O)NC)nnc1-c1cc2c(s1)CC[C@@H](CC)C2	9944509	MXASTEDJTPCFIW-CHWSQXEVSA-N	433.603	3.644	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccn(C)n2)C1	19290865	DJWZFGJNDZVYFS-XMMPIXPASA-N	434.565	3.526	30	40	IHEB	
Cc1ccc(N2CCN(C[C@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1	19891783	YRYNPSIHZNAKSU-QFIPXVFZSA-N	427.548	3.928	30	40	IHEB	
N#Cc1ccccc1NC(=O)CCN1CCN(Cc2ccc(Br)s2)CC1	24991755	ATEQIFSZKQCSKB-UHFFFAOYSA-N	433.375	3.529	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F	26532721	BFJRFKXCCFWFAT-HXUWFJFHSA-N	441.459	3.572	30	40	IHEB	
C=CCN1C(=O)/C(=C\c2c(NC3CCCCC3)nc3ccccn3c2=O)SC1=S	39729136	RHEXXOJNRICIIB-DTQAZKPQSA-N	426.567	3.826	30	40	IHEB	
C#CCOc1c(Cl)cc(CN[C@@H](c2ccccc2OC)c2nccn2C)cc1OC	72280294	HVJNSXTXMKNPJC-NRFANRHFSA-N	425.916	3.982	30	40	IHEB	
O=C(N1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97944607	HYKLUXGMNPOIOG-UHFFFAOYSA-N	433.164	3.584	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)c(OC)c2)cc1	102536938	IBVXAYVZLGKSLE-MRJHHRETSA-N	435.432	3.624	30	40	IHEB	
O=C1C(=O)N(CCO)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1	102801016	NHKFNOLACNFJNN-UYTDBDHRSA-N	436.689	3.517	30	40	IHEB	
CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)ccc1OCC(N)=O	408911144	JAPPQNKSJACJOV-UHCYRAGWSA-N	439.537	3.746	30	40	IHEB	
CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)S/C1=N/c1ccc(OC)cc1	409248099	JXPZAAPWQQLHHO-PIJRJAKLSA-N	426.494	3.871	30	40	IHEB	
Cc1cccc(COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2[N+](=O)[O-])c1	409410131	ZFMDZVRIRKTLPT-IDPBPBMLSA-N	431.448	3.623	30	40	IHEB	
O=C(CCOCC(F)(F)C(F)(F)F)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1	552477194	FQTYUGZWDUTOMD-OLZOCXBDSA-N	435.311	3.944	30	40	IHEB	
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12	2343282	KDIOTXZVNHILBD-CCVNUDIWSA-N	448.502	3.733	30	40	IHEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2c(C)cc(C)cc2C)c2cc(Br)ccc21	8921494	OUFKQNUTTJADRK-QFIPXVFZSA-N	426.310	3.815	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@H](C)C2)cc1	9427650	SSQPPXHJFXBZCY-LLGFUMIMSA-N	436.537	3.590	30	40	IHEB	
O=C(O)C[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(c2ccccc2)C1=O	12376746	TUYSAMYDJRRLGP-IIAOBIFASA-N	432.299	3.762	30	40	IHEB	
COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(F)cc4)nc3C#N)CC2)c1	12418658	KUSMSVXSWROGNY-JXMROGBWSA-N	432.455	3.827	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2ccsc2c1=O	12636309	WHSQPBMPFAWDFU-LBPRGKRZSA-N	431.539	3.739	30	40	IHEB	
C=CCN(C(=O)c1cccc(S(=O)(=O)N(C)C(C)C)c1)c1nc2c(s1)CCCC2	13004651	IPBYXIFMZQIQCK-UHFFFAOYSA-N	433.599	3.884	30	40	IHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1cccc(Cl)c1	20309142	HYOGHINLAXRARV-GOSISDBHSA-N	435.307	3.839	30	40	IHEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1	24611408	IOWWXFLDGSRZJH-UHFFFAOYSA-N	428.554	3.740	30	40	IHEB	
C=CCN1CCN(C(=O)c2nccn2C)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O	72391050	YRYQADHYXXLJSC-QHCPKHFHSA-N	442.563	3.725	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1OC	102884484	BFZASXUCLMJPEO-HOGKFDNTSA-N	439.508	3.941	30	40	IHEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1cccc(Cl)c1	409063568	CMFOVVYZDBKPCT-UHFFFAOYSA-N	442.924	3.570	30	40	IHEB	
COC(=O)COc1ccc(Br)cc1/C=N/Nc1ccc(C(F)(F)F)cn1	409095451	HRKRPHFJWHVGCU-QPJQQBGISA-N	432.196	3.861	30	40	IHEB	
CC(C)CCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12	1879403	ROIOZALHXALAAW-LGJNPRDNSA-N	445.483	3.733	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2cccc(O)c2)c1	8022817	RALAXEAPGLUDDW-NRFANRHFSA-N	425.481	3.794	30	40	IHEB	
COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1	9170132	RLEMUQARWIBVNB-OAQYLSRUSA-N	444.535	3.886	30	40	IHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1	9244320	SPWRRBXDWZXHFY-HXUWFJFHSA-N	428.554	3.923	30	40	IHEB	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H](C)NC(=O)c1ccccc1	9263387	KACHLPZSARGCRW-KRWDZBQOSA-N	447.564	3.637	30	40	IHEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	11913824	RACZKQLAVFTJKK-TZIWHRDSSA-N	439.533	3.575	30	40	IHEB	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1	13470827	FBVBOZPKHNASKT-JOCHJYFZSA-N	438.524	3.505	30	40	IHEB	
CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])S2)cc1	14008668	YNCYZLXVUPPSET-VCHYOVAHSA-N	429.454	3.902	30	40	IHEB	
CCOc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1	19634022	KUZRGNMDRJPKED-UQIDSAAFSA-N	441.524	3.650	30	40	IHEB	
N#Cc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1	23126143	YVSJNTKHOWHIBJ-UHFFFAOYSA-N	431.839	3.729	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc1	102896923	FYCLLHODDMKSSH-HOGKFDNTSA-N	447.443	3.681	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3F)ccc2O1	9312895	IZMLMGSOXFHLBE-NYHFZMIOSA-N	438.499	3.679	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccncc2)cc1	13127389	HFXNAMNJSRNZML-QFIPXVFZSA-N	437.540	3.791	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1	19972582	WNQIJSDKGNLSOM-QFIPXVFZSA-N	438.524	3.542	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1	34902872	JJODYIVJJCBWJV-HLBGSYOWSA-N	425.525	3.950	30	40	IHEB	
CC(=O)c1cccc(NC(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	35292120	JZHNTBHCNVQBNH-UHFFFAOYSA-N	431.452	3.661	30	40	IHEB	
N#Cc1ccccc1OCC(=O)Nc1cc2c(cc1NC(=O)c1cccs1)OCCO2	72309598	DOVWBJSWQPUWCP-UHFFFAOYSA-N	435.461	3.661	30	40	IHEB	
C=CCc1cc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc(OC)c1OC	72393174	DPRSFPIYIINCCV-NRFANRHFSA-N	446.551	3.957	30	40	IHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)c1	100200910	QTJFLUOEJMVMBX-AKDCFKOXSA-N	430.460	3.510	30	40	IHEB	
C#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(NC(C)=O)ccc21	100875827	PSGLVQYZLDGGAF-JZJYNLBNSA-N	434.340	3.860	30	40	IHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)c1ccccc1	100904140	CULCZRACWCOTSQ-DQAKALGJSA-N	440.468	3.621	30	40	IHEB	
C=CCOc1c(I)cc(/C=C2\SC(=S)NC2=O)cc1OCC	408528111	CMCVRTVEHKPVPC-WQLSENKSSA-N	447.319	3.744	30	40	IHEB	
Cc1cc(C)nc(N/C(=N\C(=O)c2ccc(Cl)cc2Cl)NCCc2c[nH]cn2)n1	8695124	OTJJWMJJYVWJCW-UHFFFAOYSA-N	432.315	3.564	30	40	IHEB	
C=CCc1ccccc1OCCSc1nc2ccccc2n1CC(=O)N1CCOCC1	11667105	JDQLMTCJZNCQAB-UHFFFAOYSA-N	437.565	3.795	30	40	IHEB	
CN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)S/C1=N\c1ccc(N2CCOCC2)cc1	13286289	LIAQKWZRSTWJED-YACCPEJUSA-N	437.521	3.528	30	40	IHEB	
COc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1	13552382	KVWLISQWCUPDEW-KZKMUKRCSA-N	430.917	3.689	30	40	IHEB	
COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)[nH]2)c1	14137144	OPYXPLJBKJUOIK-UHFFFAOYSA-N	429.889	3.745	30	40	IHEB	
N#Cc1c(N)nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c(C#N)c1-c1cccs1	20102429	UAHPERAZDCVNAO-UHFFFAOYSA-N	449.517	3.638	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccco1	20290430	XSGYZAHRSIXGKM-ZHRRBRCNSA-N	438.524	3.913	30	40	IHEB	
C=CCN1c2ccc(C(=O)NCc3ccc(OC)cc3)cc2-c2ccccc2S1(=O)=O	33271913	ASFYUDDQDWEGJX-UHFFFAOYSA-N	434.517	3.987	30	40	IHEB	
O=C1C(Sc2nc[nH]n2)=C/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21	100919002	WGWYBMRNSNBHIT-HAHDFKILSA-N	430.898	3.509	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1F	102647007	XBCFBCDXMWAPIA-FEETXENISA-N	425.456	3.607	30	40	IHEB	
Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)c1	225924792	XSUBBNBUPDKJLK-UHFFFAOYSA-N	437.565	3.898	30	40	IHEB	
N#Cc1cc(N2CCC[C@@H](n3ccnc3)C2)cc(N2CCC[C@H](n3ccnc3)C2)c1[N+](=O)[O-]	610276243	FREZPBHECDVIJR-UXHICEINSA-N	446.515	3.542	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1	902898	GBISHWOJLFUBCR-JOCHJYFZSA-N	425.481	3.630	30	40	IHEB	
COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@H]3C2=O)c1	2452803	HKOMONGSAWTIIM-ZLNRFVROSA-N	425.444	3.618	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	8996617	VCFYQZYEMCKKTM-HOGKFDNTSA-N	436.552	3.976	30	40	IHEB	
C=CCNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1	9439649	ITQRBYQYVFWQET-UHFFFAOYSA-N	427.917	3.692	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)NC(=O)NC)nnc1-c1cc2c(s1)CC[C@H](CC)C2	9944510	MXASTEDJTPCFIW-OLZOCXBDSA-N	433.603	3.644	30	40	IHEB	
O=[N+]([O-])c1cccc(/C=C/C=N\Nc2nncn2/N=C\C=C\c2cccc([N+](=O)[O-])c2)c1	16399720	UADAPPGPBCCGPC-JOURDZTJSA-N	432.400	3.753	30	40	IHEB	
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(C2CC2)nc(SC)c1C#N	26983679	SZONKOGVYWWVIA-UHFFFAOYSA-N	441.509	3.714	30	40	IHEB	
CC(=O)c1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)cc1	36329919	JNXCMBFULDUMSS-UHFFFAOYSA-N	436.581	3.852	30	40	IHEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101303438	JNGUMTRBZDJNEO-RRQHQGNBSA-N	448.997	3.883	30	40	IHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101309404	LPWKAENCBFYLIM-SBONIWPVSA-N	428.579	3.538	30	40	IHEB	
O=C1C(=O)N(c2ccc(C(=O)O)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102885059	PQCCELDMZMMHEU-NHFXJNLRSA-N	444.399	3.919	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)cc1	102949632	NAGPDNIXMBZHPC-NMWGTECJSA-N	447.948	3.561	30	40	IHEB	
C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1	225550090	JXMRTVCSQVJLFD-MRXNPFEDSA-N	434.945	3.944	30	40	IHEB	
CCN(CC)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(F)cc3)c(=O)c2C#N)cc1	409207229	UEGITNGBKJFDRU-AUWJEWJLSA-N	432.455	3.958	30	40	IHEB	
C=CCN1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C1=O	6289091	MXNYIUINATULPY-MHWRWJLKSA-N	426.856	3.575	30	40	IHEB	
COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(S(=O)(=O)c1cccc(C#N)c1)CC2	16085543	WJSCRIVGNNLNIR-XMMPIXPASA-N	434.517	3.912	30	40	IHEB	
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(Br)cc1	408962357	HSDMJSRRBHWAGM-FIMHLPJISA-N	446.326	3.547	30	40	IHEB	
C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1	409196052	YLPOPFKCHUTYDG-XDHOZWIPSA-N	436.464	3.614	30	40	IHEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1	2801377	ZJDLRPFHGLESJX-OAQYLSRUSA-N	429.513	3.585	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	11907222	NRUZOIJKHKPOIX-NPWLIUPYSA-N	448.997	3.964	30	40	IHEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(Cl)s1	12578807	TZDSDWMTIZCCRS-WOJGMQOQSA-N	428.923	3.930	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccsc1	19857889	NAENSSYXXUOWNC-BVGQSLNGSA-N	443.546	3.743	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1F	20149928	DDNCQQTWZYUBPU-GOSISDBHSA-N	431.533	3.819	30	40	IHEB	
O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)NCCc1ccccc1	28215651	OHBBGOMVFMDMSC-YZSQISJMSA-N	432.549	3.745	30	40	IHEB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)/C=C1/N(C)c2ccccc2C1(C)C	33560056	KJMXDZVMWOACBI-FYJGNVAPSA-N	435.553	3.952	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OC)c(OC)c2)SC1=S	60510618	RPJZTXWRLZBQAE-WQLSENKSSA-N	447.319	3.696	30	40	IHEB	
CC(C)[C@H](/N=C(\O)N1CCn2c1nc1ccccc12)/C(O)=N/[C@@H](C(=O)O)c1ccccc1	82059799	SDNXPMNXCUDQGQ-RBUKOAKNSA-N	435.484	3.577	30	40	IHEB	biogenic
CN1/C(=C\C(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)C(C)(C)c2ccccc21	101931063	SYOCGUOPWBAZMP-JCMHNJIXSA-N	431.492	3.593	30	40	IHEB	
CN(C1=C/C(=N/S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O)c1ccccc1	102605807	CBRBZOLUKWOAMO-DAFNUICNSA-N	446.484	3.779	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1	102896069	FCSDOLSIYWLXKW-MOBKVPTQSA-N	437.492	3.649	30	40	IHEB	
COc1cccc(/C=N\c2ccc(I)cc2)c1O[C@H](C)C(=O)O	409220818	GGZXQMAPIKCJAR-XEQXHXIFSA-N	425.222	3.902	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	8834139	GZTGRHBZYXXWMR-NXCZOFCGSA-N	444.534	3.507	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)c3ccc(F)c(F)c3)nnc12	9364305	OFIITIXDLZVRIR-GFCCVEGCSA-N	426.448	3.872	30	40	IHEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2)cc(OC)c1OC	18190787	XEAWTGAOONSKNR-OYHNWAKOSA-N	432.480	3.720	30	40	IHEB	
Cc1ccc(C)n1-c1sccc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34889866	DCMUEYPPBLYQTB-UHFFFAOYSA-N	442.566	3.879	30	40	IHEB	
C#CCOc1c(Cl)cc(CN[C@H](c2ccccc2OC)c2nccn2C)cc1OC	72280293	HVJNSXTXMKNPJC-OAQYLSRUSA-N	425.916	3.982	30	40	IHEB	
CC/N=C1/S/C(=C/c2cc(I)c(OC)c(OC)c2)C(=O)N1CC	408929062	GTMIVPJDWIJYGJ-PKOZXGCMSA-N	446.310	3.621	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OCC	409082235	RNWPGSRBYJSUND-JXAWBTAJSA-N	445.537	3.998	30	40	IHEB	
N#Cc1cc(N2CCC[C@H](n3ccnc3)C2)cc(N2CCC[C@H](n3ccnc3)C2)c1[N+](=O)[O-]	610276242	FREZPBHECDVIJR-PMACEKPBSA-N	446.515	3.542	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2sc(CC)cc2c1=O	3268822	VTODFYANHCQQJH-UHFFFAOYSA-N	443.550	3.708	30	40	IHEB	
COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1	4301771	SPSRQSSNGCUSJW-OAQYLSRUSA-N	436.537	3.913	30	40	IHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1	4326009	VHPFJRJCFFRMJJ-HXUWFJFHSA-N	448.431	3.561	30	40	IHEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCC#N	6196136	XKOZHCMFBBWVFN-OAQYLSRUSA-N	430.460	3.729	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1OC	8740799	SOHVKWLJLKTVMY-NRFANRHFSA-N	430.460	3.877	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1OC	9312942	FXBNILXOTXTSPW-FQEVSTJZSA-N	438.411	3.922	30	40	IHEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)cc1OC	12418449	QVABRHIWMJDEBA-UHFFFAOYSA-N	432.480	3.501	30	40	IHEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2)cc(OC)c1OC	18190794	XEAWTGAOONSKNR-QRQCRPRQSA-N	432.480	3.720	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1OC	20150205	DHMTWZHPOHINNL-IBGZPJMESA-N	443.569	3.689	30	40	IHEB	
COc1ccccc1Nc1nc2nonc2nc1N/N=C\c1ccc(Br)cc1	33903793	CNRPQNMHGWPMJQ-JMIUGGIZSA-N	440.261	3.974	30	40	IHEB	
CN(C)[C@@H](CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccncc1)c1cccs1	102708625	QZBSMSJCJYZMNL-ACZWGRGYSA-N	433.533	3.868	30	40	IHEB	
CC(=O)OC[C@@H](OC(C)=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118931892	DTAHVNJOQVGRGJ-YYVBKRFLSA-N	432.557	3.744	30	40	IHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1	8972103	CHHNOWWYWUEGOP-IBGZPJMESA-N	425.448	3.726	30	40	IHEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccncc5)c4ncn3n2)cc1	9061316	ITIBBEGXBQODHY-KKMKTNMSSA-N	441.495	3.698	30	40	IHEB	
COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)N4CCOCC4)c3C)C1=O)cn2C	9422995	SYIFCUOOXYHXKN-WSDLNYQXSA-N	448.475	3.943	30	40	IHEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	14133354	QBVVNWOEUBTQSP-UHFFFAOYSA-N	438.509	3.781	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccn(C)n2)C1	19290864	DJWZFGJNDZVYFS-DEOSSOPVSA-N	434.565	3.526	30	40	IHEB	
C/C(=N\OCC(=O)OCc1nc(-c2ccc(Cl)cc2)no1)c1ccc2c(c1)OCO2	19356567	ZLQCSSNQHGGHAW-FSJBWODESA-N	429.816	3.603	30	40	IHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C	33540216	IGTKTIGTBIUKDV-IRXDYDNUSA-N	430.574	3.839	30	40	IHEB	
N#Cc1c(N)sc2c1CCN(CC(=O)NCc1ccc(-c3ccc(Cl)cc3)o1)C2	89793820	AYFAZAJNEJSHSQ-UHFFFAOYSA-N	426.929	3.790	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OC	409088854	YNDNJTDCUWXFMK-LGMDPLHJSA-N	431.510	3.608	30	40	IHEB	
C=CCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1	2973621	OXKNQAODQKUSMC-UHFFFAOYSA-N	430.327	3.786	30	40	IHEB	
CCCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)Nc1ccc(F)c(F)c1F	3584784	BLNDTTKDXZCOTN-UHFFFAOYSA-N	438.837	3.918	30	40	IHEB	
O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1	8445305	CTJJXLNPGXJAGU-UHFFFAOYSA-N	440.275	3.901	30	40	IHEB	
COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1	9428503	FTISBJZTPWAPSN-LTRAUPRXSA-N	431.901	3.717	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nc2ccsc2c1=O	11270012	FIGNSVIRRMSYCL-UHFFFAOYSA-N	436.902	3.936	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccncc1	20291978	VKGYGXXIPRKYHV-HXOBKFHXSA-N	449.551	3.715	30	40	IHEB	aggregator
C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccccc1C#N	25747788	PXFKDMHIPOPSCQ-GOSISDBHSA-N	446.580	3.913	30	40	IHEB	
Cc1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1S(=O)(=O)N1CCCCC1	32682312	GFUOPRCSUSUJFU-UHFFFAOYSA-N	437.521	3.651	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)c1ccc(OC)cc1	33681082	MHJCVSUWOGJKKT-UHFFFAOYSA-N	436.537	3.686	30	40	IHEB	
CC/N=C1\S/C(=C\c2cc(I)c(O)c(OCC)c2)C(=O)N1CC	59104630	KFFOFRMDGMBLSN-FMPUCSDASA-N	446.310	3.708	30	40	IHEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(OC)cc1	96793806	GGBNVQCBQZJALH-RSTPCFTMSA-N	427.526	3.692	30	40	IHEB	
O=C1C(=O)N(c2ccccn2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(Br)cc1	101062670	RMSYSIHUMRZURI-GHNGSUTGSA-N	436.265	3.865	30	40	IHEB	
C#CCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O	409046349	KFOYFZCFJKBLFQ-LICLKQGHSA-N	425.378	3.965	30	40	IHEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccccc1Cl	409074546	MVBVAXBMWXKJNL-UHFFFAOYSA-N	442.924	3.570	30	40	IHEB	
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NCc4ccccc4)cs3)n2)C1	585293678	JQSXUWCIPHPTKV-SFHVURJKSA-N	432.553	3.915	30	40	IHEB	
Cc1ccccc1OCc1nnc(SCC(=O)Nc2sc(C)c(C)c2C#N)n1C	933587	HMXDGBLDCQQYCM-UHFFFAOYSA-N	427.555	3.983	30	40	IHEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1	2227990	BOTOINWJNYGGCQ-FQEVSTJZSA-N	429.524	3.595	30	40	IHEB	
COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O	3148634	IFGPRLKBEQJZAK-NGYBGAFCSA-N	441.079	3.846	30	40	IHEB	
CC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1	9712831	AFELTNCLHFOAPS-UHFFFAOYSA-N	427.486	3.782	30	40	IHEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCc2ccccc2C1	12421091	FZSMCVHTXFPVNZ-UHFFFAOYSA-N	448.548	3.951	30	40	IHEB	
CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1	13839808	KAVINLVSHWCQNV-UHFFFAOYSA-N	428.532	3.949	30	40	IHEB	
O=C(O)c1ccccc1/N=N/C(=N/Nc1cc(S(=O)(=O)O)ccc1O)c1ccccc1	16889926	OWQUYBAASOSGNO-JFQCYVCTSA-N	440.437	3.895	30	40	IHEB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	22405518	ZVFLMHRNAPOOEX-KRWDZBQOSA-N	428.316	3.704	30	40	IHEB	
N#Cc1ccc(CN2CCN(C(=O)/C=C/c3cc(Cl)c4c(c3)OCCCO4)CC2)cc1	23797020	HNGNERMZHUGVPY-VOTSOKGWSA-N	437.927	3.731	30	40	IHEB	
C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	23816419	YJLCXRXETIXIDV-CYBMUJFWSA-N	437.853	3.775	30	40	IHEB	
Cc1nnc(SCc2ccccc2)n1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	59489977	GQFWJPKHKAZWQH-HYARGMPZSA-N	438.513	3.506	30	40	IHEB	
O=[N+]([O-])c1ccc(N/N=C/[C@@H]2C=CC(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])=CC2)nc1	100217954	FUHZCEFAYTXAAR-HMASQMOLSA-N	426.345	3.743	30	40	IHEB	
COc1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)c([N+](=O)[O-])c1	102960797	AVAVXVMDNBMVNT-LBPRGKRZSA-N	442.190	3.737	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCCCN2CCCCC2)cc1)S(=O)(=O)c1ccccc1	224375657	PCYPNMQKSZHNDV-UHFFFAOYSA-N	441.597	3.674	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C)cc1	409333444	SKFGYAJEQUTQDD-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
COc1ccccc1-n1c(SCC(=O)Nc2ccccc2C#N)nc2ccccc2c1=O	3421283	FBOGOUGLGWDJFC-UHFFFAOYSA-N	442.500	3.997	30	40	IHEB	
C=CCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1	9203240	ZKWULSUMHDFNJK-UHFFFAOYSA-N	434.564	3.715	30	40	IHEB	
C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cnn(-c3ccccc3)n2)cc1OC	9224000	RSKVMONTYQFSOZ-NRFANRHFSA-N	448.523	3.662	30	40	IHEB	
Cc1ccsc1/C=C1\N=C(SCC#N)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O	9350052	YYIZPUXRGQIBBC-LGMDPLHJSA-N	449.561	3.855	30	40	IHEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9452893	NUYDBNSIIXYZLT-VMDIXPSDSA-N	449.642	3.715	30	40	IHEB	
CCOc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)cc1	20233964	LOQPIXPFMMHYDS-UHFFFAOYSA-N	449.532	3.985	30	40	IHEB	
C=CCn1c(SCc2coc(-c3ccc(C)cc3C)n2)nnc1[C@H]1CCS(=O)(=O)C1	30028827	QPZIBOBLJZDFJK-INIZCTEOSA-N	444.582	3.930	30	40	IHEB	
N#Cc1ccccc1-c1ccccc1C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1	65595927	SKPSSMKLDVZAIT-UHFFFAOYSA-N	440.503	3.748	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1	100231852	MRXNDZGLIVZYFX-MVXXJBGASA-N	437.839	3.895	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1	102550526	QGQPFIZUGYEUCT-AYWGPLOBSA-N	444.487	3.729	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102858221	FQEMZUQRRUATKX-YDJIHCHBSA-N	434.404	3.818	30	40	IHEB	
CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCc1ccccc1[N+](=O)[O-]	409327732	MAMKROVMOHTZTI-JMIUGGIZSA-N	431.495	3.767	30	40	IHEB	
CSc1ncc(CN2CCC(c3cc(Nc4ccc(C#N)nc4)nc(C)n3)CC2)cn1	585293762	ADBXPMMTSYYZSQ-UHFFFAOYSA-N	432.557	3.687	30	40	IHEB	
CCc1c(C)sc(N[C@@](NC(=O)c2ccccc2)(C(=O)OC)C(F)(F)F)c1C#N	2283986	DFLZCSBCCIPDCP-SFHVURJKSA-N	425.432	3.764	30	40	IHEB	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1	6177486	WCVSBSAAOLZBAL-PSLXWICFSA-N	433.508	3.951	30	40	IHEB	
C=CCN(C(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1nc2c(s1)CCCC2	23995974	SRXIMLNLBOXLIS-CMJOXMDJSA-N	444.601	3.678	30	40	IHEB	
CC(=O)Nc1ccc(/C(C)=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	59514559	BYRUDMAVDDNPAE-OGLMXYFKSA-N	436.564	3.647	30	40	IHEB	
COc1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1C	101497869	JXCVHPDWSHCSOK-PTGBLXJZSA-N	436.453	3.918	30	40	IHEB	
CCCCn1/c(=N\C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102478749	RGTKXTVHCBAGKQ-KFKGYVHHSA-N	437.503	3.770	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)s1	224724694	ARDGEXPFBVGTJV-UHFFFAOYSA-N	432.552	3.869	30	40	IHEB	
CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1O	409093094	XITGZQYMAFVCPZ-JYRVWZFOSA-N	435.217	3.740	30	40	IHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2OC)S/C1=N\c1ccccc1	8385248	WVWZHTQFVHVJJO-VLZBMTSBSA-N	425.510	3.850	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1	8837110	FZHKNSUJQPREKO-HXUWFJFHSA-N	428.916	3.797	30	40	IHEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)c1	9234648	XRUDIGILMXURTH-HOGKFDNTSA-N	440.515	3.988	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SC)s2)cc1	9451506	MGNIYAGECNPHJL-OAHLLOKOSA-N	443.506	3.953	30	40	IHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1	15920405	LNCIQEQWANFSSW-NRFANRHFSA-N	435.436	3.612	30	40	IHEB	
C=CCn1c(SCc2nnnn2-c2ccccc2)nc2sc3c(c2c1=O)CCCC3	17652926	AIKUQGDFDRADAF-UHFFFAOYSA-N	436.566	3.791	30	40	IHEB	
COCC/N=c1\scc(-c2ccccc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1	20787180	HBWNTDMUVQGSQH-ZZZUBRDWSA-N	427.526	3.672	30	40	IHEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100973560	QEWNVNAONYKEOZ-NXCZOFCGSA-N	446.550	3.693	30	40	IHEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(O)c3)ccc2O1	102771369	XOTNVCWDHJNBHT-PMLJWHLSSA-N	431.444	3.931	30	40	IHEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1OCC	408728336	JUWYUVKAQXBJPY-IXPLNDSASA-N	447.329	3.778	30	40	IHEB	
C#C[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@H]3[C@H](OC(C)=O)C[C@]21C	6074022	IRONMSIMOFXUGZ-LHNRFUMQSA-N	438.520	3.945	30	40	IHEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccccc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1	106340690	YHNAOFDLFSVMGF-CEWLAPEOSA-N	430.460	3.684	30	40	IHEB	
N#Cc1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)[nH]2)cc1	105942331	QNQOSLBXVMAWPU-UHFFFAOYSA-N	430.287	3.542	30	40	IHEB	
CC(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104262512	XCSLKVHFIVYYTR-BUOZRGFLSA-N	446.336	3.595	30	40	IHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101309377	HWHRNPAXQMGYDI-FZVFMAQTSA-N	448.997	3.801	30	40	IHEB	
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N(C)C1(C#N)CCC(C)CC1	14251903	SYWSUJBTNLBHQE-UHFFFAOYSA-N	438.494	3.685	30	40	IHEB	
C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC	408567763	HIQORFNCIBKJBG-HXUWFJFHSA-N	442.472	3.846	30	40	IHEB	
C=CCOc1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1	408611117	RRWWTNKSNLCRSJ-UHFFFAOYSA-N	428.432	3.675	30	40	IHEB	
O=C1OC[C@H](COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)O1	169797601	GPAMVWNCNLDIFK-BYPYZUCNSA-N	432.157	3.980	30	40	IHEB	
CO[C@@H]1CC[C@H]2OCCN(C(=O)C3(C)CCN(c4ccc(Cl)cc4C#N)CC3)[C@@H]2C1	517428638	QARFWDKXQXBTOB-HMXCVIKNSA-N	431.964	3.613	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)N=C(O)N(c3ccc(OC)c(Cl)c3)C2=O)cc(OC)c1O	17045510	HLDXSQDLEKOCEK-OQLLNIDSSA-N	442.855	3.662	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3cccc(O)c3)ccc2O1	16807807	VDZOGMQZFIKJQK-BLVKFPJESA-N	434.473	3.955	30	40	IHEB	
C#CCOc1ccc(CN2CCN(c3c(F)cccc3[C@@H](O)c3cccnc3)CC2)cc1	19014251	APSYRRXIRCISBU-SANMLTNESA-N	431.511	3.637	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccncc1	20291981	VKGYGXXIPRKYHV-UZUQRXQVSA-N	449.551	3.715	30	40	IHEB	aggregator
N#Cc1ccc(CN2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)cc1	22804282	QFQYZUUWKUWBPG-UHFFFAOYSA-N	441.560	3.841	30	40	IHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102727538	IMCOGKJYAOTPEL-NHFXJNLRSA-N	438.411	3.766	30	40	IHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)s1	102741644	VJAWXJGKSSLEBP-UYTDBDHRSA-N	428.539	3.530	30	40	IHEB	
CCO[C@]1(C)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@@]32C)O1	118915818	KPMVTEIRVTYPFF-ZXTWGSGWSA-N	428.525	3.538	30	40	IHEB	
C#CCOc1c(Br)cc(C[C@@H]2SC(=O)N(CCCC)C2=O)cc1OC	409142106	QYNLOKPVMOOXFH-HNNXBMFYSA-N	426.332	3.876	30	40	IHEB	
CCOc1cc(/C=N/c2ccccc2)cc(I)c1OCC(=O)O	409211359	MZRHVGYICWEDDZ-VXLYETTFSA-N	425.222	3.904	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc(OC)c1O	409221325	OOCALXMACYMETM-GXDHUFHOSA-N	428.897	3.614	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c([N+](=O)[O-])c1	409282426	ONGIYQMIUNUPRG-UHFFFAOYSA-N	431.246	3.520	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccccc2OC)[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	585169010	LQZWYFQFYPQWMA-XMMPIXPASA-N	441.531	3.839	30	40	IHEB	
CCCC[C@H]1S/C(=N\N=C\c2cc(C)ccc2OS(=O)(=O)c2ccccc2)NC1=O	2158174	WLYXFXLRHDVTNN-VZMFNRANSA-N	445.566	3.874	30	40	IHEB	
N#Cc1ccc(COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)cc1	3251216	WBININFLUGOJIV-UHFFFAOYSA-N	428.416	3.994	30	40	IHEB	
N#CCCN(C(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1	9180238	JBPHUGCGKLMAND-UHFFFAOYSA-N	432.451	3.552	30	40	IHEB	
C=CCn1c(SCC(=O)NCCc2ccc(F)cc2)nc2ccc(Cl)cc2c1=O	9683740	RRTJIGSHJPDQDJ-UHFFFAOYSA-N	431.920	3.826	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccn2)cc1	13549314	WHSOSOLOWVGLAM-JOCHJYFZSA-N	437.540	3.791	30	40	IHEB	
C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccncc1	13691442	YHTQHSFFVMUNAN-UHFFFAOYSA-N	425.510	3.780	30	40	IHEB	
COc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1ccc(N2C(=O)CCC2=O)cc1	23077464	GCPRCJHYKRCCMR-VHXPQNKSSA-N	437.521	3.924	30	40	IHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)c1ccccc1	32639209	XKPICDOASFVRRL-SPVSLQEXSA-N	441.361	3.909	30	40	IHEB	
C=CCn1/c(=N\C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2c(C)cc(C)cc21	101117592	NYTPBBFTPBCVQN-GHVJWSGMSA-N	444.578	3.806	30	40	IHEB	
COc1cc2c(cc1OC)N(C1CSC1)C(=O)/C2=N\Nc1nc2ccccc2s1	223736411	ASMQMUHRXGKKGQ-PYCFMQQDSA-N	426.523	3.592	30	40	IHEB	
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)cc1	3239718	YKIOKLUOBBUZAU-UHFFFAOYSA-N	436.489	3.749	30	40	IHEB	
COc1ccccc1NC(=S)N/N=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1	3303089	OOLJQXVRYHPSQN-WSDLNYQXSA-N	440.510	3.865	30	40	IHEB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)c(C)c1	15030041	SIUNYEBKJRMLNS-UHFFFAOYSA-N	425.554	3.717	30	40	IHEB	
O=C1N/C(=N/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=C/c1cccc([N+](=O)[O-])c1	15135009	QKVNGIQMTCIDDD-BWMNKJBYSA-N	431.817	3.750	30	40	IHEB	
COc1ccc([C@@H](C#N)C(=O)CCC(=O)[C@@H](C#N)c2ccc(OC)c(OC)c2)cc1OC	17176565	MMEZAUODSMZLKE-HDICACEKSA-N	436.464	3.554	30	40	IHEB	
Cc1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1	23200114	YCWWUOJOJKTQND-UHFFFAOYSA-N	429.542	3.653	30	40	IHEB	
COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCc1ccc(C(=O)O)o1	33618454	MTHZKCVJEMGBMV-UUYOSTAYSA-N	425.466	3.886	30	40	IHEB	
CCC[C@]1(OC)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1	77293356	MGRPTSVAIQEMIV-FHGQGELESA-N	446.584	3.944	30	40	IHEB	in-vitro
COc1ccc2c(ccn2C/C(O)=N/c2nc(CCc3ccc(OC)c(OC)c3)n[nH]2)c1	95473164	BHQCLZDHLTYDOH-UHFFFAOYSA-N	435.484	3.859	30	40	IHEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21	102555169	HIMZMMQCWTUDBM-HQEVYLJUSA-N	442.990	3.530	30	40	IHEB	
CS(=O)(=O)C[C@@H]1CCCN(C(=O)c2cccc(Oc3cccc(Cl)c3C#N)c2)C1	554182184	KWENDTCEQPQLBB-OAHLLOKOSA-N	432.929	3.901	30	40	IHEB	
Cc1ccc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)cc1	933552	UBXRMSPKXQGDCZ-UHFFFAOYSA-N	427.555	3.983	30	40	IHEB	
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1	1898640	RVOOLNVVFOCGTD-FSJBWODESA-N	449.517	3.649	30	40	IHEB	
O=C(NCCC[C@H]1NC(=O)/C(=C(O)/C=C/C=C\c2ccccc2)C1=O)OCc1ccccc1	8651751	OHBXOPWDEWQHDF-ZFTBWRDGSA-N	446.503	3.842	30	40	IHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(C)c(C)s1	9302388	RBUFRUICCZNNLY-UHFFFAOYSA-N	429.571	3.868	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)o1	9353792	RYGDMOHKIHHPKS-MFNABZLCSA-N	438.524	3.675	30	40	IHEB	
COc1ccc(/C=C2\Oc3c(cc(COC(C)=O)c(OC(C)=O)c3C)C2=O)cc1OC	11865370	ZATDIPMJEBXCFW-UKWGHVSLSA-N	426.421	3.617	30	40	IHEB	biogenic
C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O	15709055	DKMYBAQFVNQPCT-GBMAJYDNSA-N	445.629	3.825	30	40	IHEB	biogenic,in-vitro
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(OC)c2)cc1	16805753	ZEDKKSUUBYVTRT-JOCHJYFZSA-N	437.492	3.875	30	40	IHEB	
N#Cc1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)c2c1CCCC2	20572870	SWSYVTHNTLALIH-UHFFFAOYSA-N	438.509	3.552	30	40	IHEB	
Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(Cc3ccc(C#N)cc3)CC2)o1	23247956	IYVOBXVDLGKECS-UHFFFAOYSA-N	440.507	3.890	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)Nc1nc(=S)[nH]c(O)c1[C@@H]2c1ccc(N2CCOCC2)cc1	44973919	DRJAWUCXYNISSL-QGZVFWFLSA-N	438.553	3.882	30	40	IHEB	
C=CCn1c(=O)c(C(=O)Nc2ccc(I)cc2)c(O)c2ccccc21	100498500	REXHLSMSFSWCPY-UHFFFAOYSA-N	446.244	3.750	30	40	IHEB	
O=C(O)c1ccccc1NN=C(N=Nc1cc(S(=O)(=O)O)ccc1O)c1ccccc1	299888741	VSSGEDASAZNGHS-UHFFFAOYSA-N	440.437	3.895	30	40	IHEB	
Fc1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1	408721563	TZVNXZJSPVWMGU-YDZHTSKRSA-N	427.871	3.690	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)o2)nc1C	8779319	SOGHIZJPTIQSSM-CQSZACIVSA-N	444.490	3.984	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)n(C[C@@H]2CCCO2)c1C	9198846	SHKHRFRMKPWMAJ-AWEZNQCLSA-N	444.948	3.811	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc1OC	9271264	KZQAXPGGOIUPRJ-NHFXJNLRSA-N	444.553	3.529	30	40	IHEB	
COc1cc(/C=N/Nc2ccc3ccccc3n2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	9630932	WAORMVHXVJYDSM-LCMWDOMCSA-N	448.523	3.704	30	40	IHEB	
Cc1cccc(C)c1-n1c(=C(C#N)C#N)s/c(=C\c2ccc(Cl)c(Cl)c2)c1=O	33457511	JPSCKTNUWKDJPZ-NVMNQCDNSA-N	426.328	3.849	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)cc1	100216522	AGGAGXYZRAJIKH-JOGXUEJDSA-N	429.473	3.593	30	40	IHEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC)ccc1O	102511000	RXTRTZKOAGKTQP-NHFXJNLRSA-N	445.899	3.903	30	40	IHEB	
CCC(/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104251655	AUHPJQIBIFQCID-XXGRXQMWSA-N	446.336	3.595	30	40	IHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)cc2)cc1	408889356	CXCJCPPKMXHXQD-OEAKJJBVSA-N	436.449	3.880	30	40	IHEB	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	409096361	KYFDAVLQEOYEHP-SSDVNMTOSA-N	439.350	3.804	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1	409343545	HQQJXNOEZVAWBO-QGZVFWFLSA-N	435.553	3.994	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OC)cc3[N+](=O)[O-])c2C)C(O)=NC1=S	1128287	SFRKYNMNNFAJNW-MHWRWJLKSA-N	440.481	3.664	30	40	IHEB	
COc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc(OC)c1OC	2249842	NNKJCFAJJYAGCW-LLVKDONJSA-N	445.566	3.897	30	40	IHEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccccc2C)c1=O	2690029	IPEKKJUVZPASEF-UHFFFAOYSA-N	439.515	3.636	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2cccc(O)c2)c1	8022802	RALAXEAPGLUDDW-OAQYLSRUSA-N	425.481	3.794	30	40	IHEB	
COc1ccc(/N=C2\S/C(=C/c3ccc(O[C@@H](C)C(=O)O)c(OC)c3)C(=O)N2C)cc1	9261601	LRLKXDRTPVRNAY-DTQFJNMGSA-N	442.493	3.790	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	9471244	GQXTXFDTESQKJT-QHCPKHFHSA-N	443.455	3.942	30	40	IHEB	
Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c2Cl)cc1	9666094	XFYQRPUJTOWKIG-YSESTWPTSA-N	442.947	3.813	30	40	IHEB	
N#Cc1cc2c(nc1N1CCN([C@H](C(=O)O)c3c[nH]c4ccc(Cl)cc34)CC1)CCCC2	32100308	JVUGEEUTLOCLEO-QFIPXVFZSA-N	449.942	3.915	30	40	IHEB	
Cc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	101310722	PCYNRYAJWOURHH-SFEJASTKSA-N	428.579	3.538	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1	102495035	SQMXIGKVDIRNCA-HOGKFDNTSA-N	446.507	3.579	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OC	108026016	VCUNDGBVHDAYNF-CPNJWEJPSA-N	436.533	3.826	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccs3)ccc2O1	9360715	VJJLGPAVXCRHRM-BTYIYWSLSA-N	449.532	3.937	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccccc2)n(Cc2ccccc2)c1C	9729137	NXHFGHRDOWNPBW-UHFFFAOYSA-N	443.536	3.731	30	40	IHEB	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c2C#N)C1	9952144	YTSJGSCLDZLRNF-AWEZNQCLSA-N	442.585	3.964	30	40	IHEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2cnn(-c3ccccc3)c2)n(Cc2ccco2)c1C	12866624	OADIJOJEVNKPTB-UHFFFAOYSA-N	443.463	3.599	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)o1	13729448	MLDKLXUDRXHQAL-KRWDZBQOSA-N	426.498	3.526	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2[N+](=O)[O-])cc1OC	18198074	XZWSGQQLDKUBCW-RCDICMHDSA-N	447.451	3.619	30	40	IHEB	
CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC(C)(C)C1	95464375	LPDSEBLBOXTTJV-UHFFFAOYSA-N	431.602	3.680	30	40	IHEB	
O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1	100432688	FKIZXQTYONDVEX-QQTULTPQSA-N	432.457	3.755	30	40	IHEB	
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312971	VZMVXJBTMZHNGI-FZVFMAQTSA-N	448.997	3.801	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1	102857031	SCKUDFVSJVGQJB-MRJHHRETSA-N	426.513	3.750	30	40	IHEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242649033	RSCHRVIRICTKQC-DBXWQHBBSA-N	435.929	3.742	30	40	IHEB	
Cn1ccnc1[C@H](c1ccccc1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N	604418725	QYMZYVQHNIUHDA-NRFANRHFSA-N	427.533	3.845	30	40	IHEB	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)O)cc1)N(C(C)=O)c1ccccc1-2	2470522	JLVODFPKURFHLS-FQEVSTJZSA-N	434.477	3.959	30	40	IHEB	
CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2507970	DTAHVNJOQVGRGJ-YJPMIQFKSA-N	432.557	3.744	30	40	IHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C)o1	4763047	YZDIYMJGUFTYDE-OELQTJDKSA-N	427.497	3.687	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1OC	9046904	TWINHJAGKNECBO-JOCHJYFZSA-N	430.460	3.877	30	40	IHEB	
C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc3c(c2)OCCO3)cc1OC	9253468	OJPRAJDNAQIPIC-FQEVSTJZSA-N	439.508	3.853	30	40	IHEB	
CC(/C=C/c1ccc(N(C)C)cc1)=N/NC1=NC(=O)C[C@H](C(=O)Nc2ccccc2)S1	15974239	LXJDVBHBNQEQDG-ZXIYHMPISA-N	435.553	3.758	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccccc3F)CC2)n(Cc2ccco2)c1C	23248962	SSBHDQMPXZOELF-UHFFFAOYSA-N	449.530	3.513	30	40	IHEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1	37470595	LESNCYCTVZTFLK-PZGSVQSZSA-N	432.524	3.980	30	40	IHEB	
CN([C@@](C)(C#N)Cn1cc(Br)cn1)S(=O)(=O)/C=C/c1ccccc1Cl	95944045	TYBXBHFSMKLPTC-WAVCKPEOSA-N	443.754	3.514	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccc(C)cc1	224478667	FGPSXCPINYSADK-UHFFFAOYSA-N	435.549	3.697	30	40	IHEB	
Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S1	408904028	CNUKENYSDFSWIR-SXGWCWSVSA-N	446.326	3.513	30	40	IHEB	
COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc([N+](=O)[O-])c1O	408934768	MKYRQHNSVFZVFF-NCMKJTCVSA-N	443.437	3.549	30	40	IHEB	
CCOC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)c1	408968243	XNIOKPMOKPLCLI-OYKKKHCWSA-N	425.510	3.669	30	40	IHEB	
N#Cc1ccc(OC[C@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	3399442	FUXZYKBZWQNXAX-AREMUKBSSA-N	442.559	3.946	30	40	IHEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Br)cc1	102512412	IDMOOUSEWBNUML-SELCWUDQSA-N	444.281	3.736	30	40	IHEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(O)c3)ccc2O1	102650443	QOWBBKLGJYYQST-PNHZJWGWSA-N	442.471	3.733	30	40	IHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1	102741396	NBTSOWQDHWYCDF-NHFXJNLRSA-N	435.867	3.761	30	40	IHEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)ccc1O	12349859	DNZTURTVMZVSSJ-FQEVSTJZSA-N	435.509	3.702	30	40	IHEB	
CN(CC(=O)N1CCCS/C1=N\c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	12532689	SDSKIMONOUKVNQ-VZCXRCSSSA-N	437.974	3.614	30	40	IHEB	
Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	8427435	RKOOOBDBWORDFJ-BUVRLJJBSA-N	428.500	3.688	30	40	IHEB	
C=CCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nc2ccc(Cl)cc2c1=O	8921876	UKRUKPLPVUDMJV-UHFFFAOYSA-N	438.940	3.965	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1	19677599	DJVDHXVRDYMDRB-UHFFFAOYSA-N	426.498	3.533	30	40	IHEB	
CCC[C@H]1CN(C(=O)CCc2ccc(C#N)cc2)CCN1C(=O)CCc1ccc(C#N)cc1	79056200	OCWUXPNRDPOQJU-VWLOTQADSA-N	442.563	3.835	30	40	IHEB	
C=CCOc1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1	408623799	ZHULQQBJTCEPKA-UHFFFAOYSA-N	429.325	3.963	30	40	IHEB	
CCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1	408968109	WNACYFGJJNCAQO-ZVHZXABRSA-N	425.510	3.669	30	40	IHEB	
COCCN1C(=O)/C(=C/c2cc(OC)ccc2OC)S/C1=N\c1ccc(OC)cc1	408934144	LJGLAFOOQYUVON-DJOYVXLESA-N	428.510	3.963	30	40	IHEB	
C=C[C@]1(COCc2ccccc2)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OCc1ccccc1	584884017	ASKJAQWLLAHJKD-WSOYEBOPSA-N	440.492	3.565	30	40	IHEB	
Cc1ccccc1/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)[nH]2)S1	13913968	UKIKHELQXFSEHL-UNOMPAQXSA-N	438.534	3.529	30	40	IHEB	
CS(=O)(=O)C[C@H]1CCCN(C(=O)c2cccc(Oc3cccc(Cl)c3C#N)c2)C1	554182020	KWENDTCEQPQLBB-HNNXBMFYSA-N	432.929	3.901	30	40	IHEB	
Cc1ccc(-c2cc(C(=O)N3CCC(NC(=O)c4cccc(C#N)c4)CC3)[nH]n2)cc1C	49406583	RTMYASOILMUBKY-UHFFFAOYSA-N	427.508	3.600	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc3c(c2)OCO3)cc1	1087491	JQVXXAMGAFBUCA-JOCHJYFZSA-N	428.444	3.897	30	40	IHEB	
O=C1N/C(=N/N=C/c2ccc3c(c2)OCCO3)S[C@@H]1Cc1ccc(SC(F)F)cc1	1452956	ZROSCVUDXGRESW-TVSCDJBNSA-N	449.504	3.937	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nc2sc3c(c2c1=O)CCC3	2647336	DAZZFVMCOQWODT-UHFFFAOYSA-N	442.522	3.772	30	40	IHEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCCN1C(=O)c2ccccc2C1=O	3286354	BDOHMAKTIAUIRN-UHFFFAOYSA-N	448.548	3.994	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	8996320	VVMIGECEGTYZMS-LFVOPCPISA-N	449.334	3.985	30	40	IHEB	
CCc1ccc(N2C(=O)[C@H](/C=N/c3ccc(Br)cc3)C(=O)NC2=S)cc1	9323906	UNHXCVDFLHNTQU-BTZNOAQDSA-N	430.327	3.778	30	40	IHEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354156	LAVGSSHCOMIADB-QRQCRPRQSA-N	437.492	3.633	30	40	IHEB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc2ccccc2c1	16487641	LREQHVHULPPGNZ-GOSISDBHSA-N	447.560	3.990	30	40	IHEB	
Cc1c(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cnn1-c1ccc(C(F)(F)F)cn1	23568791	PCYBBYVWUWHICD-ZDUSSCGKSA-N	443.385	3.650	30	40	IHEB	
C=CCN1CCN(C(=O)Cc2ccccc2F)[C@@H](Cc2ccccc2-c2ccncc2)C1=O	72351348	VWMLSLKMDDVKCZ-VWLOTQADSA-N	443.522	3.898	30	40	IHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1	102732117	ROFYYBVMBJABSD-SELCWUDQSA-N	426.450	3.688	30	40	IHEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3F)ccc2O1	102735338	MHEYQQHXVLVCBM-CBLITQMPSA-N	438.499	3.523	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1	102797526	PEBUXAYZBYXJFN-JBCNATCCSA-N	435.455	3.543	30	40	IHEB	
COC(=O)c1ccc(Cl)c(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1	408851865	AWPNLZOMOKIRDY-MXAYSNPKSA-N	439.899	3.691	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccs1	4762228	NYELOHXUYPMYHA-TUIFFPIZSA-N	429.538	3.847	30	40	IHEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1	102800284	WRHRYLDKCZSFHV-BCTIHFFESA-N	442.855	3.849	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	8996321	VVMIGECEGTYZMS-WOOAAIBNSA-N	449.334	3.985	30	40	IHEB	
C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cc(Br)ccc1O	9226118	POIXMPKVDLHKOS-UHFFFAOYSA-N	449.330	3.601	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccnc3)n2C)n(Cc2ccco2)c1C	9834435	KZANNHBMDQRDHC-UHFFFAOYSA-N	447.524	3.539	30	40	IHEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)cc1	32503849	CJYATLSOPLIWPT-RRQHQGNBSA-N	448.997	3.801	30	40	IHEB	
CC[C@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S	9461518	HWEIJTONBOOPPV-DZBQEORWSA-N	444.626	3.801	30	40	IHEB	
COc1cc(C)c(C)cc1S(=O)(=O)Nc1c(C#N)cnn1-c1ccc2ccccc2n1	12239259	FAZIKXKYSKPETB-UHFFFAOYSA-N	433.493	3.718	30	40	IHEB	
COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccccc3F)CC2)o1	12418780	PIFAKGSWTFMKRT-ZHACJKMWSA-N	432.455	3.827	30	40	IHEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2O)c([N+](=O)[O-])c1	12563683	ABVIIWDJRSIBDC-FYJGNVAPSA-N	442.453	3.556	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)NCCCOC(C)C)cc1)S(=O)(=O)c1ccccc1	224472581	YWUQVYKRAAEWCG-UHFFFAOYSA-N	430.570	3.608	30	40	IHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC	408800392	OVBWOKZBTBTFSV-FOWTUZBSSA-N	438.867	3.726	30	40	IHEB	
COc1cc(Br)cc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)NC2=O)c1O	408806109	ATWYSIUCEXANIL-AUWJEWJLSA-N	449.282	3.753	30	40	IHEB	
O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12800722	DNMKVPZYUQKHDM-RMKNXTFCSA-N	426.321	3.910	30	40	IHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1	13574784	QJLFDRAPYNOKHE-LJQANCHMSA-N	425.448	3.726	30	40	IHEB	
Cc1ccc(OCC(=O)O/N=C(\N)c2ccc(Br)cc2)c(Br)c1	13880368	HAOFCCBGLKLXEL-UHFFFAOYSA-N	442.107	3.763	30	40	IHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	18144645	FGHUOVBAQWCKLF-LAUBAEHRSA-N	441.455	3.600	30	40	IHEB	
Nc1nc2n(n1)[C@H](c1ccccc1Br)C1=C(C[C@@H](c3ccco3)CC1=O)N2	18200873	ZOVGSZSDIRLJAV-BMLIUANNSA-N	426.274	3.632	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc2c(c1)OCO2	19804954	HHOZRFFOHFQWQF-OSPHWJPCSA-N	447.487	3.959	30	40	IHEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1	26948796	UFRASURDIZLDPU-UHFFFAOYSA-N	446.294	3.874	30	40	IHEB	
Cc1ccccc1NC(=O)N1CCCN(c2nc3cc4c(cc3cc2C#N)OCO4)CC1	35292136	LRZXJAFANBOXLW-UHFFFAOYSA-N	429.480	3.888	30	40	IHEB	
COc1cccc(NC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	35310789	VOKRMPJEXMXZCP-UHFFFAOYSA-N	435.509	3.632	30	40	IHEB	
CC(=O)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409407178	SODZVTCEXRAHFO-UHFFFAOYSA-N	428.404	3.779	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1cccs1	8835923	ICTQDTQFDZXABY-MKBQBHTGSA-N	433.580	3.661	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccnc1	8838350	AOCIQALVMANBDT-MRJHHRETSA-N	449.507	3.600	30	40	IHEB	
C[C@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)Nc1ccccc1C#N	8929063	RRXLHFPNLMQISM-HNNXBMFYSA-N	439.427	3.543	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SC)s2)c1	9540806	OOHYCPFCUWIZOQ-HNNXBMFYSA-N	443.506	3.953	30	40	IHEB	
COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(C#N)c3)c2)cc1	9631471	MOLLHKVNFYRTBQ-UHFFFAOYSA-N	437.477	3.629	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c1	13127757	IFKPBNINGRHWGB-HXUWFJFHSA-N	428.916	3.879	30	40	IHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1F	13482745	JTSBLZCBSZDXSN-LPLGYCIKSA-N	441.499	3.925	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC	14132869	LSKOVIHONMANQN-XNTDXEJSSA-N	426.856	3.888	30	40	IHEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\C2=Cc4ccccc4O[C@H]2C)C3=O)CC1	20612177	ZYVSSGXGDILMNV-HZRSJKMUSA-N	432.520	3.853	30	40	IHEB	biogenic
CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCOCC3)nc(N)c1[C@H]2/C=C/c1ccccc1	20635623	FGXIREBSJNIVMB-IJDCCNJMSA-N	431.540	3.761	30	40	IHEB	
C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)ccc2s1	28208888	WXUKCPNZZNBJAK-UHFFFAOYSA-N	446.550	3.659	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1	102510401	MBMDUNVKKULJDI-HOGKFDNTSA-N	440.515	3.988	30	40	IHEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2sc(C)nc2C)C(=O)C(=O)N1Cc1cccnc1	102736244	URXFNLYFECQNJV-LFVOPCPISA-N	435.505	3.785	30	40	IHEB	
COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)c1	102760042	HKOMONGSAWTIIM-XPWALMASSA-N	425.444	3.618	30	40	IHEB	
Cc1ccc(S(=O)(=O)OC[C@H]2CCC[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	104195384	BVGHCLAQJTYFHB-KDURUIRLSA-N	438.567	3.831	30	40	IHEB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1)c1ccccc1	222643692	ABBVOULBBOJFCP-QGZVFWFLSA-N	435.505	3.615	30	40	IHEB	
C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224747234	XXOTXAIPJRTHCI-UHFFFAOYSA-N	444.250	3.581	30	40	IHEB	
N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1	226089122	ZFISFJXIQNNCID-OAQYLSRUSA-N	433.533	3.945	30	40	IHEB	
O=C(O)CN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2O)C2=C1CCCC2=O	409040747	UGKBZMUDDYKDJQ-UHFFFAOYSA-N	446.297	3.653	30	40	IHEB	
C=CCOc1c(Br)cc(/C=C2\NC(=O)N(CC=C)C2=O)cc1Br	409142953	MEHNEBBDSJSZSD-LCYFTJDESA-N	442.107	3.855	30	40	IHEB	
COc1cc(/C=N/n2cnnc2)cc(I)c1OCc1ccc(C)cc1	409201705	NMAQFKBPIJKESV-LSFURLLWSA-N	448.264	3.661	30	40	IHEB	
N#Cc1ccc(CSc2nnc(NC(=O)NC[C@@H](CO)Cc3ccccc3)s2)cc1	510232761	ZQJSULAQWWSVJQ-SFHVURJKSA-N	439.566	3.675	30	40	IHEB	
COC(=O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C/c1ccc3c(c1)OCO3)C2=O	1081803297	YYVVDFJGEUOZAV-LYUVJKPTSA-N	445.427	3.827	30	40	IHEB	
COc1cccc(C(=O)/N=C(/Nc2nc(C)cc(C)n2)Nc2cc(OC)ccc2OC)c1	6194575	VKFZNNMGGHDCCX-UHFFFAOYSA-N	435.484	3.840	30	40	IHEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCc1cccnc1	12421215	MYRJWCYMKKGVDE-UHFFFAOYSA-N	437.525	3.785	30	40	IHEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2F)cc(OC)c1OC	13568506	GFFFOCPGMKUVHI-XJKSGUPXSA-N	425.456	3.856	30	40	IHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Cl)c(Cl)c1	20219580	CXOGSCLSEFVAMI-SFHVURJKSA-N	434.323	3.918	30	40	IHEB	
COc1ccccc1[C@@H]1C(C(=O)c2cc(C)c(C)cc2O)=C(O)C(=O)N1CCCN(C)C	20309995	UCAPSZZYEOFNQK-JOCHJYFZSA-N	438.524	3.548	30	40	IHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)o1	102641628	XXZLBFOEAZYFRH-NYSCORLISA-N	430.460	3.928	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccnc2)cc1F	102745739	FOKRAJGVXWDSGW-SELCWUDQSA-N	439.468	3.929	30	40	IHEB	
COC(=O)CC(=O)[C@]12O[C@H]1C[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118936574	SHZXWBIEVZGEHK-LJOFBHJESA-N	430.541	3.761	30	40	IHEB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1Cl	222601123	WQBAEHXAXSHOQR-UHFFFAOYSA-N	447.944	3.650	30	40	IHEB	
C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc(OC)c(F)c1	225102497	SDWXNNPKTZOQJW-UHFFFAOYSA-N	447.269	3.820	30	40	IHEB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C#N)c1)Cc1ccccc1	226045607	IANFYNOEEXYEAG-UHFFFAOYSA-N	449.532	3.705	30	40	IHEB	
C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2cnccn2)CC1	257242719	IDVCCJKJEVFIRZ-UHFFFAOYSA-N	440.547	3.911	30	40	IHEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OCC(=O)Nc1ccccc1C	409013055	MBQWPLSYJRQWRC-WYMPLXKRSA-N	435.440	3.770	30	40	IHEB	
COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(OC)c1OC	409136212	XUISLRSCEBFMPE-YBEGLDIGSA-N	432.885	3.766	30	40	IHEB	
N#Cc1ccc(CCNC(=O)N[C@H]2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1	1671064699	BKXKFGXRVIJPNL-FQEVSTJZSA-N	444.457	3.610	30	40	IHEB	
COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)NCc1ccccc1	684787	LJPRNEVOTZNJGN-UHFFFAOYSA-N	427.456	3.853	30	40	IHEB	
C=CCn1cnnc1Sc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-]	12560832	POASLEACDMRZSF-UHFFFAOYSA-N	445.526	3.941	30	40	IHEB	
C=CCc1ccc(OCCOc2c(Cl)cc(/C=N/NC(N)=S)cc2OC)c(OC)c1	13895811	IMXIUSMDSRAPNY-ZMOGYAJESA-N	449.960	3.711	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2cnccn2)C1	19015836	BOJXUAOZAYBMNO-RUZDIDTESA-N	446.576	3.972	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(Cl)ccc21	100874274	OBMASQXYLPVXMZ-VZCXRCSSSA-N	435.958	3.534	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102727948	NLTVWWZAQJGFEL-LFVOPCPISA-N	438.411	3.766	30	40	IHEB	
N#Cc1ccccc1Cn1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c2ccccc21	409207715	YDDCKPHHLQCTOU-XKZIYDEJSA-N	438.487	3.966	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N(CC)CC)C2=O)cc1Cl	409208791	CBEXOTQJOGGRFS-GDNBJRDFSA-N	441.336	3.910	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(OC)c2OC)cc1	9187577	UXBKAOGNPHEWLN-NYHFZMIOSA-N	432.480	3.720	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1Cl	9241565	YLIDAHRCBPAUET-SFHVURJKSA-N	434.945	3.940	30	40	IHEB	
COc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1	9762232	KVWLISQWCUPDEW-FQIOEHTJSA-N	430.917	3.689	30	40	IHEB	
C=CCN(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)cc1	12734739	FHMWVSOSIZNTLV-UHFFFAOYSA-N	428.432	3.529	30	40	IHEB	
O=C1/C(=N\N(Cc2ccccc2)c2ccccc2)c2ccccc2N1CN1CCOCC1	15774353	NPZTUCGNPJWHNL-RFBIWTDZSA-N	426.520	3.734	30	40	IHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1	20263809	JYMXDSPBPQNDRH-NRFANRHFSA-N	426.513	3.989	30	40	IHEB	
N#Cc1ccc(NC(=O)COC(=O)COc2ccc(F)cc2Br)cc1Cl	21173504	TYIRUCMTLHJHGS-UHFFFAOYSA-N	441.640	3.674	30	40	IHEB	
C=CC(C)(C)c1[nH]c2cc3c(cc2c1C[C@H]1NC(=O)[C@H]2CCCN2C1=O)C=CC(C)(C)O3	31161089	GKEMOLJYROWHLA-WOJBJXKFSA-N	433.552	3.848	30	40	IHEB	biogenic,in-vitro
O=C1CCCC2=C1[C@@H](c1ccc(C(=O)O)cc1)n1ncc(C(=O)Nc3ccccc3)c1N2	44859214	PQWMRXJARVVIMX-OAQYLSRUSA-N	428.448	3.856	30	40	IHEB	
O=S(=O)(/C=C/c1ccccc1)/N=C(\O)c1cc(I)ccc1F	84517610	JGNBGOMXLZFPGX-CMDGGOBGSA-N	431.226	3.736	30	40	IHEB	
Cc1cc(/N=C\c2c(CO)cnc(C)c2O)c(/N=C/c2c(CO)cnc(C)c2O)cc1C	104243253	ZEFZDHLZQBSZLT-RQKNQVODSA-N	434.496	3.607	30	40	IHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OC	408895315	FCJKVLBWNHXDQL-RGEXLXHISA-N	436.464	3.715	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC#N)c1	409326249	IXTDIIQMCSLASP-UHFFFAOYSA-N	425.286	3.896	30	40	IHEB	
CCOC(=O)c1nn(-c2ccccc2C)c2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)n12	1016936	JGXNBFICUPMENX-UHFFFAOYSA-N	433.855	3.557	30	40	IHEB	aggregator
CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCOC)cc1OC	8951533	IUDSGXFODIGGJR-JOCHJYFZSA-N	439.508	3.935	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1cccc(OC)c1OC	9045012	QYTDJLCGMLWSAY-LFVOPCPISA-N	444.553	3.529	30	40	IHEB	
CCOc1ccccc1-n1c(SCC(=O)N[C@@](C)(C#N)C2CC2)nc2ccccc2c1=O	9495803	ZRKHWAKNCXUCKZ-DEOSSOPVSA-N	448.548	3.685	30	40	IHEB	
C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	11399930	PGTMDARUYJIAGN-OAHLLOKOSA-N	447.944	3.792	30	40	IHEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1	18198435	YNOWFHDOHWLART-MWTRTKDXSA-N	432.480	3.720	30	40	IHEB	
O=S(=O)(c1cc(/N=C/c2ccccc2F)ccc1N1CCCCC1)N1CCOCC1	100409868	FTIPCZSOVFDGMK-JJIBRWJFSA-N	431.533	3.588	30	40	IHEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	101310701	OSNGFJLVUJHUON-SJYAKKJOSA-N	448.997	3.801	30	40	IHEB	
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312969	FTHBKRDYEVDHQZ-YMYHBSLRSA-N	448.997	3.801	30	40	IHEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312993	FUZIEIXDMPXEOZ-ANUZPMASSA-N	428.579	3.538	30	40	IHEB	
CCOC(=O)/C(=C(C)\N=C\c1ccccc1[N+](=O)[O-])[C@H](NN=O)c1ccccc1[N+](=O)[O-]	104231286	BGJSGVFLJCBIIF-DGDQNUFOSA-N	441.400	3.771	30	40	IHEB	
CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	220758134	BAPRWBOMEBGMSP-KRWDZBQOSA-N	435.933	3.598	30	40	IHEB	
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)c2ccccn2)CC1	257255872	KJFUMNVENOOMAF-UHFFFAOYSA-N	440.547	3.911	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1	409343151	HPSBZGNJTGDWRN-UHFFFAOYSA-N	434.383	3.611	30	40	IHEB	
O=C(O)c1cccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2Cl)c1	409347949	NUXCOUNXBQAFTH-UHFFFAOYSA-N	449.850	3.915	30	40	IHEB	
Cc1cc(C(=O)COC(=O)c2cccc(C#N)c2)c(C)n1C[C@H]1COc2ccccc2O1	3396745	HYPRXKPBQZEVSM-FQEVSTJZSA-N	430.460	3.856	30	40	IHEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3ccco3)Nc3nc(C)cc(C)n3)c2c1	9129277	PZKDQQHDGFGYEO-UHFFFAOYSA-N	432.484	3.617	30	40	IHEB	
CC(C)Oc1ccc(CNC(=O)C(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)cc1	9409577	CAXAXMFGDAUVST-UHFFFAOYSA-N	427.526	3.513	30	40	IHEB	
N#Cc1ccc(CN2CCN(C(=O)COc3ccc(C(=O)c4ccccc4)cc3)CC2)cc1	12568899	GFAOWAIKCCQKOP-UHFFFAOYSA-N	439.515	3.512	30	40	IHEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	13120016	FSOTXHGTILWOPK-UHFFFAOYSA-N	438.509	3.677	30	40	IHEB	
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O	19558276	VJOZRJLJTJQAEQ-ZCYQVOJMSA-N	448.563	3.557	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	19727546	XQXIIYDDWCIRTG-KIOZCILKSA-N	429.488	3.780	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)c3nc(-c4cccnc4)no3)nnc12	40028151	OFBZLNNNNHKITH-CYBMUJFWSA-N	431.481	3.529	30	40	IHEB	
C=CCN1CCN(C(=O)c2cc(CCC)on2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	72351764	XZKSDHSMAFLPRS-XMMPIXPASA-N	444.535	3.771	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	102806131	NTFHACAJWGAVGC-LFVOPCPISA-N	435.392	3.526	30	40	IHEB	
O=c1c2c3c(sc2ncn1/N=C\c1ccc(Br)c([N+](=O)[O-])c1)CCCC3	409215887	GDUZECHIRMOUQM-ZBKNUEDVSA-N	433.287	3.890	30	40	IHEB	
COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccccc4[N+](=O)[O-])C3=O)n2)cc1	12275665	MSTTYPGZSIBVFT-NKFKGCMQSA-N	436.453	3.918	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	100237214	JEVSHMCMAQZPOA-QJKIRBNYSA-N	443.459	3.561	30	40	IHEB	
CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2	17268869	MBHSXBNWLBGUBS-GTNSWQLSSA-N	425.510	3.954	30	40	IHEB	
COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OCc1ccc(Br)cc1	6143391	YCEZRWFOTAZJPN-SSDVNMTOSA-N	443.301	3.874	30	40	IHEB	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ncc(Cc3ccc(C)cc3)s2)c1	29793376	ULUFJBMPWVPSAT-UHFFFAOYSA-N	427.551	3.759	30	40	IHEB	
C#CCN[C@H]1C[C@@H](c2ccc(F)cc2)N2[C@H](C(=O)OC)Cc3c([nH]c4ccccc34)[C@H]2C1	12603232	RSHMNEOTZREQLU-ABQRKTDGSA-N	431.511	3.874	30	40	IHEB	biogenic,in-vitro
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC	19634067	DAIJOSSJNOMPFD-VTGFDGEISA-N	441.524	3.650	30	40	IHEB	
CCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OCC(=O)N1CCCCC1	7890483	KIRZTXIOZPVVAU-BUVRLJJBSA-N	425.485	3.621	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	8739110	FYXLOQMDGWDNBG-HXUWFJFHSA-N	449.419	3.991	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1	9008730	DXNXURGSXVHHCW-MOBKVPTQSA-N	434.492	3.815	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(O)c3)ccc2O1	9243564	DJZKXPWZFKUFPM-CMJOXMDJSA-N	442.471	3.889	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1	17179801	HAICJHVYQUYIDT-NRFANRHFSA-N	426.513	3.907	30	40	IHEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccs2)cc(OC)c1OC	18190783	IUBOYJSCBYLWRE-YUNKPMOVSA-N	438.509	3.781	30	40	IHEB	
CCOC(=O)/C(C#N)=c1/cc2c3ccccc3c(=O)c3c(Br)ccc(c3-2)n1C	30721875	ILTMMESFTIKNHI-SDXDJHTJSA-N	435.277	3.515	30	40	IHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccccc1F	33757933	KYRSYWQPSHTQFP-UHFFFAOYSA-N	428.489	3.922	30	40	IHEB	
COc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C#N)c2)cc1	67245096	RYBHYUPORPXOCR-UHFFFAOYSA-N	427.507	3.706	30	40	IHEB	
CN/C(=N/c1ccc(OC)cc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	100567292	LFEWVTHYOLYIOA-INIZCTEOSA-N	448.342	3.730	30	40	IHEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)cc1	102512670	BACWBSDXYGMTOS-MRJHHRETSA-N	431.444	3.997	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1OC	102804660	IIEYQBNZAKPWSI-NHFXJNLRSA-N	438.411	3.766	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1C	408590228	OGZWSJPYSBPETH-WRROCPNFSA-N	444.491	3.698	30	40	IHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC	408804052	VIKCKYVRSLBBNT-RVDMUPIBSA-N	426.856	3.888	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OC	408805879	IAAFFYSVJBPVEM-MHWRWJLKSA-N	438.867	3.644	30	40	IHEB	
C=CCOc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409353831	SGJJEHLEGPFCRI-UHFFFAOYSA-N	444.285	3.710	30	40	IHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3O)C[C@H]1C)C2=O	524729087	CCPDBAPMZVCAEF-XFNZEKPQSA-N	429.856	3.982	30	40	IHEB	biogenic
Cc1cc(C)nc(/N=C(/NC(=O)c2ccc(F)cc2)Nc2ccc(F)c([N+](=O)[O-])c2)n1	2284654	LKZHJCCLDCQRBG-UHFFFAOYSA-N	426.383	3.809	30	40	IHEB	
COC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1	3368949	UAVQWUCQVDHWOH-OAUONFCTSA-N	438.505	3.726	30	40	IHEB	
COc1ccccc1CN1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N	8991330	VHZPEDPXESTADI-UHFFFAOYSA-N	437.521	3.548	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)[C@@]2(NC(=O)c1ccncc1)C(F)(F)F	9306122	NUOQKDZDKFSTSA-JOCHJYFZSA-N	443.425	3.803	30	40	IHEB	
C[C@H](OC(=O)COc1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1	9633510	HUAKJQKHIIWEJU-LBPRGKRZSA-N	443.431	3.909	30	40	IHEB	
COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nc(N)c32)c1OC	12536989	HNRLVQSABPNVBJ-OAHLLOKOSA-N	426.542	3.999	30	40	IHEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1	13689821	TXIBMJJQPWSBSJ-LJQANCHMSA-N	441.484	3.761	30	40	IHEB	
C=CCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nc2ccccc2c1=O	16696367	SWKMJRBGXKWCTG-UHFFFAOYSA-N	435.488	3.525	30	40	IHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1	32503090	ONDKBGONSMTOLA-YTCPRFGJSA-N	437.631	3.570	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccccc2F)cc1Br	34880270	YVYATXXYAHMBMA-LSHDLFTRSA-N	440.338	3.994	30	40	IHEB	
Cc1cc(=O)c(C(=O)N(CC#N)Cc2ccccc2)nn1-c1cccc(C(F)(F)F)c1	59422350	SJIZJAJAFBZWOO-UHFFFAOYSA-N	426.398	3.726	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CC(OC)OC)[C@H]2c2ccccc2Cl)cc1	66088853	GFEMQZYPPSJXJY-IBGZPJMESA-N	431.872	3.546	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	101299242	LRVLCCZCUUZEFC-SCQYRGFBSA-N	434.970	3.574	30	40	IHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101316967	SVEVPPHXKKRLAJ-VCFAFQNUSA-N	442.606	3.656	30	40	IHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@@H]3C[C@H]4C=C[C@H]3C4)C[C@H]1C)C2=O	604406280	BBJFLMYMYZBKDC-ATSQAIFOSA-N	443.927	3.966	30	40	IHEB	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(SC)cc1	816146	UYCIPTOEAMTISB-LWLIDHTLSA-N	429.538	3.585	30	40	IHEB	
N#CCNC(=O)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F	2756497	CXFLCXKADUUTPN-QWRGUYRKSA-N	428.212	3.559	30	40	IHEB	
Fc1ccc(Nc2nc(N/N=C/c3ccccc3Cl)nc(N3CCOCC3)n2)cc1	8435485	HVWLLKCWUJLEPM-YDZHTSKRSA-N	427.871	3.690	30	40	IHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2	9124038	PJHWKXCJFRNXOK-SFHVURJKSA-N	438.436	3.836	30	40	IHEB	
COc1ccc(/C=C/C(=O)/N=C2/SCCN2CC(=O)c2ccc(F)cc2)cc1OC	12558992	BNZGUMVQOUIFQE-RRNHSIGRSA-N	428.485	3.670	30	40	IHEB	
Cc1nc2sc(C(=O)OCC(=O)/C=C3\N(C)c4ccccc4C3(C)C)c(C)c2c(=O)[nH]1	32708065	GUJWGPYAEGTZPV-YVLHZVERSA-N	437.521	3.639	30	40	IHEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CC(=O)N(c2cc(OC)ccc2OC)C1	40069637	PYTZWWLVFVBIET-CQSZACIVSA-N	434.945	3.986	30	40	IHEB	
COc1cc(Br)c(S(=O)(=O)/N=C(O)/C=C/c2ccc(C)o2)cc1OC	97857685	PNTSMIMOROULQE-VOTSOKGWSA-N	430.276	3.726	30	40	IHEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Cl)c1	102742120	QBANIRQJERJLRF-NHFXJNLRSA-N	436.899	3.707	30	40	IHEB	
N#C[C@]1(CO)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	252516667	VWOLALLKIHMQSE-BBWFWOEESA-N	426.719	3.544	30	40	IHEB	
O=C(O)c1ccc(COc2ccc(Cl)cc2C=Nn2c(O)nc3ccccc3c2=O)cc1	409362412	URZNTUFAVQDJTI-UHFFFAOYSA-N	449.850	3.915	30	40	IHEB	
C=CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)c(OC)c3)N2C1=S	2730296	VYWBJMZESRVWOD-GCJKJVERSA-N	433.533	3.814	30	40	IHEB	biogenic
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccs1	4762223	NYELOHXUYPMYHA-XSXHMXBXSA-N	429.538	3.847	30	40	IHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1	9009434	VZFOADYTLZEGNM-JOCHJYFZSA-N	437.540	3.791	30	40	IHEB	
N#Cc1c(N/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)sc2c1CCCC2	9056933	LPVWTLQQZPVLEI-GDNBJRDFSA-N	426.885	3.731	30	40	IHEB	
C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1	9232957	XHPYEXOSTZJDDY-QGOAFFKASA-N	426.519	3.806	30	40	IHEB	
COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)c1	12418742	XMFMEJIJLVAYER-MDZDMXLPSA-N	428.492	3.996	30	40	IHEB	
Cc1[nH]c(/N=C(\N)N2CCC(Cc3ccccc3)CC2)nc(=O)c1CCc1ccccc1	19819794	YHTQCZPVPNBTSX-UHFFFAOYSA-N	429.568	3.764	30	40	IHEB	
N#Cc1c(NC(=O)CCN2CCN(CCOc3ccccc3)CC2)sc2c1CCCC2	22911949	MJNVMOKXXQVPOL-UHFFFAOYSA-N	438.597	3.524	30	40	IHEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1	102875719	RRQTXOGHQAIERC-DPGTYXLWSA-N	442.855	3.849	30	40	IHEB	
COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccncc1	102944963	UMLIDAVWNIXLOC-JVWAILMASA-N	442.475	3.858	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409175117	QCRVZWWFAWHMEJ-MOSHPQCFSA-N	436.489	3.691	30	40	IHEB	
N#Cc1cnccc1Oc1ccc(I)cc1I	685937872	YAVFWCWSTAKSCS-UHFFFAOYSA-N	448.001	3.955	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1	913369	LRVQOUPGVQTZNK-OAQYLSRUSA-N	426.488	3.673	30	40	IHEB	
N#Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)c1	9367478	MFITZQOJUMXGKG-UHFFFAOYSA-N	449.488	3.773	30	40	IHEB	
CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccccc1OC	9703761	DPAKUSMPTSTJGT-UHFFFAOYSA-N	429.498	3.547	30	40	IHEB	
N#Cc1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)sc2c1CCC2	9860907	BAHMICKIMLJWAN-YKLJGAPNSA-N	429.501	3.672	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cc1F	13735177	KGUSBTFOHWDKFN-HXUWFJFHSA-N	430.451	3.503	30	40	IHEB	
O=S(=O)(/N=C(\O)CCc1ccc(Br)cc1F)c1ccc2c(c1)OCCO2	63435679	MJVBXUXXDHOAQG-UHFFFAOYSA-N	444.278	3.637	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	102876152	TUOBQEJGGJSZON-GHNGSUTGSA-N	430.298	3.907	30	40	IHEB	
COC(=O)/C(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1)=C(\C)N	104667419	ULGADFJNWUNRNC-CAPFRKAQSA-N	436.537	3.618	30	40	IHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)O	1531382552	BOOGTKKFNVHYFD-WBILBPDKSA-N	443.459	3.806	30	40	IHEB	
C=CCNC(=O)CSc1nnc(CNc2c(C)cccc2C)n1-c1ccccc1OC	6443471	MRRVNILHRUWWCL-UHFFFAOYSA-N	437.569	3.899	30	40	IHEB	
Cc1nn(-c2ccccc2)c(C)c1/C=N/NS(=O)(=O)c1ccc(Br)cc1	9632509	ZCCNZULFOBONFE-UDWIEESQSA-N	433.331	3.564	30	40	IHEB	
Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1C	13042480	XYYHUOIITNFUBA-UHFFFAOYSA-N	429.542	3.572	30	40	IHEB	
C=CCn1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nnc1C1CCCCC1	13057559	ISSMHHXCDDUMKI-QGZVFWFLSA-N	428.558	3.560	30	40	IHEB	
C=CCn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1C1CCCCC1	13057561	ISSMHHXCDDUMKI-KRWDZBQOSA-N	428.558	3.560	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C)o1	20219207	ZWZZIYSQGXWCHM-SFHVURJKSA-N	431.558	3.972	30	40	IHEB	
Nc1nc(N2CCOCC2)nc2c1[C@@H](c1ccc(Cl)cc1Cl)C1=C(CCCC1=O)N2	20635605	LLRTYNWFQUYNMT-INIZCTEOSA-N	446.338	3.767	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)N2CCCCCC2)nnc1[C@@H]1COc2ccccc2O1	21603082	PBCICYHUOGECBU-APWZRJJASA-N	428.558	3.860	30	40	IHEB	
O=S(=O)(N/N=C/c1cc(Br)ccc1F)c1ccc(Br)cc1	36288192	TVCFELATAOKHLE-CAOOACKPSA-N	436.100	3.663	30	40	IHEB	
Cc1nn(CC(F)(F)F)c(C)c1C/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1F	95450009	SSLQQQASRIDDCM-UHFFFAOYSA-N	427.807	3.743	30	40	IHEB	
O=C1/C(=N/Nc2ccccc2[N+](=O)[O-])C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	100006012	QLILZODLCSZAQK-BSYVCWPDSA-N	430.380	3.722	30	40	IHEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101316550	JFUPLRZHPCTSRQ-SBONIWPVSA-N	428.579	3.654	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCCC1	108012168	FXLLBZZLTDDXOQ-UHFFFAOYSA-N	447.992	3.589	30	40	IHEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409351169	ZWRKQLZVGXVFQF-QGZVFWFLSA-N	441.601	3.805	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccc(OC)c(OC)c1	4541045	MWFIKSOJEHLUMY-OAQYLSRUSA-N	425.481	3.545	30	40	IHEB	
C=CCOc1ccccc1[C@H]1C(C(=O)Nc2ccc(OC)cc2OC)=C(C)Nc2ncnn21	6237909	LLUMLFWTXNPLCC-QFIPXVFZSA-N	447.495	3.788	30	40	IHEB	
Oc1ccc2ccccc2c1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	8427434	TUNKKUGGFVCHQO-PCLIKHOPSA-N	441.495	3.757	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1	9042906	HENBFXMIFVIHQE-OAQYLSRUSA-N	426.488	3.754	30	40	IHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1	9069985	RPNHUTRSBMYTJU-QFIPXVFZSA-N	438.524	3.542	30	40	IHEB	
C=CCn1c(SCC(=O)NC(=O)NCCC)nc2scc(-c3cccs3)c2c1=O	9284193	HMUMATQNXVDEQH-UHFFFAOYSA-N	448.595	3.700	30	40	IHEB	
CCCCn1c(=O)[nH]c(O)c(C(=O)/C=C/c2cn(Cc3ccccc3)c3ccccc23)c1=O	9347761	LKEWOVZKQVQMGF-BUHFOSPRSA-N	443.503	3.941	30	40	IHEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1	13691543	VTYCULBPKQSXLV-FQEVSTJZSA-N	435.867	3.917	30	40	IHEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(C)o2)nc1C	102537094	VPNUWGKNUBQJJK-IDTYTIONSA-N	442.449	3.749	30	40	IHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-]	409303356	ILCTZSNGXQJENF-UHFFFAOYSA-N	431.246	3.778	30	40	IHEB	
C=CCn1c(COc2ccccc2F)nnc1SCCN1C(=O)c2ccccc2C1=O	3410205	ZHJGVOUQDIXEKR-UHFFFAOYSA-N	438.484	3.571	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21	9166963	QYIKCVGTRUWUGL-UHFFFAOYSA-N	434.489	3.573	30	40	IHEB	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1	10579707	RHUCBZVXJSAHJY-UHFFFAOYSA-N	442.566	3.613	30	40	IHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2Cl)CC1=O	16903601	QBGCWXKGTMHXJJ-DLBZAZTESA-N	425.916	3.632	30	40	IHEB	
CN(CC(=O)NCCC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1C#N	24763074	SZEMKSVSXJLLDS-UHFFFAOYSA-N	447.560	3.517	30	40	IHEB	
Cc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc1C(=O)N(C)C	97944600	KUGHEDQJKJQSLQ-UHFFFAOYSA-N	431.280	3.560	30	40	IHEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318169	OBQHIVPJHZIGJQ-SJYAKKJOSA-N	448.997	3.801	30	40	IHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(O)c(OC)c1	102520710	KVYUWXAWZNKMCJ-LFVOPCPISA-N	426.425	3.531	30	40	IHEB	
C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccc2c(c1)OCCO2	224844822	TVVSKAKHTUDLJX-UHFFFAOYSA-N	437.901	3.669	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1)S(=O)(=O)c1ccc(Cl)cc1	260561512	INQUJGAEJQPCBI-HXUWFJFHSA-N	448.972	3.626	30	40	IHEB	
C#CCOc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OC	409119708	SSBULSFAAUIPNI-NRFANRHFSA-N	433.460	3.773	30	40	IHEB	
CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3ccccc3C#N)o2)C1=O	409220971	IQYPPLJERASFOZ-QGOAFFKASA-N	427.416	3.883	30	40	IHEB	
CCS(=O)(=O)c1ccc2oc(SCC(=O)N(CCC#N)c3ccccc3)nc2c1	3269574	ICWULARMZNQWGK-UHFFFAOYSA-N	429.523	3.660	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)c1	13723150	SWCXFFVGXCBAES-IBGZPJMESA-N	435.505	3.942	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1cccc(OC)c1	20310560	MKHODBFJTVSKQH-JOCHJYFZSA-N	438.524	3.629	30	40	IHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(SC(F)F)cc1	40039146	QQWCYKLPNFFHIQ-UHFFFAOYSA-N	425.482	3.724	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(N3CCCCC3)o2)cc1S(=O)(=O)N(C)Cc1ccccc1	40286733	QJONBWAGIXPSQQ-UHFFFAOYSA-N	440.525	3.926	30	40	IHEB	
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H]4O[C@]42C1)[C@@H]1CC[C@H](C(C)=O)[C@@]1(C)C[C@H]3OC(C)=O	123200253	NYTQPMDIIMFGFG-IEYGDXJHSA-N	432.557	3.839	30	40	IHEB	
Fc1ccc(Nc2nc(N/N=C/c3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1	408973352	MAJHHYHUFKIDAT-YDZHTSKRSA-N	427.871	3.690	30	40	IHEB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccccc2)cc1	659827	MKDRPHBYQGZCFL-UHFFFAOYSA-N	449.532	3.985	30	40	IHEB	
COc1ccc(/C=N/n2c(-c3ccc(OC)c(OC)c3)nc3ccccc3c2=O)cc1OC	726815	HSKFFLRWLSKVGL-CVKSISIWSA-N	445.475	3.980	30	40	IHEB	
Cc1cc(C)nc(N/C(=N\C(=O)c2ccc(-c3ccccc3)cc2)NCCc2c[nH]cn2)n1	8695123	XVXDUVMSIBCWBI-UHFFFAOYSA-N	439.523	3.924	30	40	IHEB	
C#CCN1C(=O)[C@](O)(CC(=O)/C=C/C=C/c2ccccc2)c2cc(Br)ccc21	8920929	HBTYZSWKAYJNKB-ZAIKQZBSSA-N	436.305	3.845	30	40	IHEB	
CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)NC1=S	9295933	NUYAAKIUWFTDLE-YVLHZVERSA-N	442.338	3.977	30	40	IHEB	
CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)COc1ccccc1C#N	9491090	BPQAFTRGPYHNDM-UHFFFAOYSA-N	427.526	3.529	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1ccccc1	13843569	PNVANOUMESZEMF-DPBNUBQISA-N	444.534	3.551	30	40	IHEB	
N#Cc1c(CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cn2ccccc12	24528348	YWRQJTBWNWHQKJ-UHFFFAOYSA-N	449.363	3.624	30	40	IHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	32506430	JLOBUYMFRCKBEO-YRUMVWCYSA-N	434.505	3.743	30	40	IHEB	
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2cccc(-c3cccc(OC)c3)c2)C1=O	72391018	ZQBBMXIDTDVBGF-UKILVPOCSA-N	448.563	3.557	30	40	IHEB	
Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	101318205	GWWCTQQTHJBGBE-LPDJZZSPSA-N	428.579	3.538	30	40	IHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2)s1	102663861	LTMRDIPFPMGEOS-QJGVGSKSSA-N	433.489	3.796	30	40	IHEB	
CCn1ncc(-c2cc(C(F)(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)c1C	252489934	KFCFQULDIJTNAI-HCBMXOAHSA-N	446.359	3.892	30	40	IHEB	
CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)N(C)C1=S	409030995	GEARKVXIMCTNNG-YVLHZVERSA-N	442.338	3.929	30	40	IHEB	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O	661915	AEIFXCHGLGSAFY-UHFFFAOYSA-N	431.872	3.513	30	40	IHEB	
CCOC(=O)[C@@H](Cc1ccc(/N=C/c2cccc(O)c2)cc1)N1C(=O)c2ccccc2C1=O	825150	UVROBAZMKJIYGF-PVPASAESSA-N	442.471	3.913	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2cnn(-c3ccccc3)c2)n(Cc2ccco2)c1C	8883409	LBKLMKIONLDDIT-UHFFFAOYSA-N	442.523	3.874	30	40	IHEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1	13692622	VMOBSXBXDROQMI-OAQYLSRUSA-N	435.455	3.699	30	40	IHEB	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O	19972666	RIVAVPDCQPTJEE-FQEVSTJZSA-N	444.915	3.584	30	40	IHEB	
COc1cc(/C=C2/C(=O)N(c3ccc(C#N)cc3)N=C2C)ccc1OCC(=O)OC(C)C	36612768	ZPSGJFLLNAITLV-RGVLZGJSSA-N	433.464	3.703	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)c1	102609879	OMSCTIGRMAPILS-YDJIHCHBSA-N	434.404	3.818	30	40	IHEB	
O=[N+]([O-])c1ccc(N/N=C2/C=Cc3ccccc3/C2=N\Nc2ccc([N+](=O)[O-])cn2)nc1	104364329	SBDWCCOPFXPIGR-IKVNLRJMSA-N	430.384	3.604	30	40	IHEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1cccc(Cl)c1	408739891	BLVZBZOVNVCRHB-UMXKZIAQSA-N	436.718	3.869	30	40	IHEB	
C=CCOc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)cc1	2263833	VLVJMNSUTSDGRS-ATVHPVEESA-N	440.322	3.693	30	40	IHEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N[C@](C)(C#N)C(C)C	2648798	VBTCNLNLTARYEZ-JOCHJYFZSA-N	427.574	3.752	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC	6177487	WBTMVYVPHFGVDI-PSLXWICFSA-N	433.508	3.951	30	40	IHEB	
Cc1ccc(N(CCC#N)C(=O)COC(=O)C2=NN(c3cc(C)ccc3C)C(=O)CC2)cc1	9491770	NQYCYYUEQWDEPA-UHFFFAOYSA-N	446.507	3.585	30	40	IHEB	
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1	100123869	RPZFCVKTPLFZJU-ZRBLBEILSA-N	425.444	3.618	30	40	IHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1	102745712	OQNYROLPBXQHAI-WOOAAIBNSA-N	441.871	3.650	30	40	IHEB	
Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1	222684647	CAMPFYBLHKQKJE-UHFFFAOYSA-N	435.505	3.879	30	40	IHEB	
CCOC(=O)COc1ccccc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O	409134796	QDRLGMANWDGBMW-BOPFTXTBSA-N	444.896	3.682	30	40	IHEB	
O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	8825713	BWBXSPZWZXNCQE-RUDMXATFSA-N	425.428	3.622	30	40	IHEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O	10187790	NUXUIAMRTLNOAQ-UHFFFAOYSA-N	442.353	3.948	30	40	IHEB	
N#Cc1c(NC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)sc2c1CCC2	11370788	LVZLFGJTSJARSQ-UHFFFAOYSA-N	428.587	3.756	30	40	IHEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccc(Cl)c1Cl)c1c([nH]c(=O)[nH]c1=O)N2	18200337	BPVNKCUTJWIAMG-BJOHPYRUSA-N	444.274	3.921	30	40	IHEB	
C#Cc1cccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1	23359245	ZEGIPZYEGKZMSZ-UHFFFAOYSA-N	426.519	3.572	30	40	IHEB	
CCOc1ccc(/C(O)=N/S(=O)(=O)c2cc(Br)ccc2C)cc1OC	58393300	SAEWHVNXCNFNFA-UHFFFAOYSA-N	428.304	3.858	30	40	IHEB	
COc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1OCc1ccccc1	100200514	HIBAYBYCNIOLTE-PNAORSPQSA-N	428.488	3.661	30	40	IHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)c1	100200917	QTJFLUOEJMVMBX-NWQYLCQOSA-N	430.460	3.510	30	40	IHEB	
CCCCn1/c(=N\C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102469891	VBSAWWXYFJEAPK-HFTWOUSFSA-N	429.455	3.510	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	102806134	NTFHACAJWGAVGC-WOOAAIBNSA-N	435.392	3.526	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c1	102925961	VAUSENIJFDAUTF-CEKHLOFYSA-N	427.884	3.949	30	40	IHEB	
N#Cc1c(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCC2	3307020	QVYVHLOWNXRZCM-UHFFFAOYSA-N	443.594	3.854	30	40	IHEB	
Cc1cc(C)nc(N/C(=N/C(=O)COc2ccccc2)NCCc2c[nH]c3ccccc23)n1	9252748	CACNSSXRUVRSSS-UHFFFAOYSA-N	442.523	3.781	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1OC	9289953	NNZRBAIATRJXQH-AWEZNQCLSA-N	438.509	3.988	30	40	IHEB	
C[C@H](CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)[C@@H](O)c1ccccc1	12870363	UIRJEEIPORNOGR-BSEQINKYSA-N	427.585	3.815	30	40	IHEB	biogenic
O=c1[nH]c(-[n+]2cccc(Cc3ccccc3)c2)c(/C=N/NC(=S)Nc2ccccc2)s1	13816773	QEMZCVDVERXBFO-UHFFFAOYSA-O	446.581	3.624	30	40	IHEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O	13940112	SKTLLBJSNDCCJT-BOPFTXTBSA-N	426.856	3.575	30	40	IHEB	
C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3cc(C)ccc3OC)ccc2s1	20448224	HVDNGHAEMMWUSC-UHFFFAOYSA-N	430.551	3.959	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)nnc1-c1ccoc1C	23534127	AVYRTYMDXGOICH-UHFFFAOYSA-N	440.481	3.695	30	40	IHEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c1	24612198	DJQMROVAWDZGIZ-UHFFFAOYSA-N	428.554	3.740	30	40	IHEB	
C=CCc1cc(OC)ccc1OC[C@@H](O)CN1CCN(Cc2ccc(Cl)cc2)CC1	26919802	RINPIUUVIMKCAD-QFIPXVFZSA-N	430.976	3.635	30	40	IHEB	
CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3cccc(OC)c3)C(=O)N2CC)cc1	100974321	GPFKYFPBXMPXOS-GKVQKNEHSA-N	430.551	3.939	30	40	IHEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101316652	KMNGYBVJHGULIL-HDLZPDMHSA-N	446.569	3.793	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102702122	HXIJDILNMOHWEP-HVESIFNPSA-N	426.450	3.688	30	40	IHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)s1	102737822	OLVFSKWHDRCTIS-GHNGSUTGSA-N	440.500	3.608	30	40	IHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)O	409401006	BOOGTKKFNVHYFD-INIZCTEOSA-N	443.459	3.806	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3cc(=O)oc4cc(C)ccc34)nnc12	2642288	PYUBZRHIVSRFGQ-UHFFFAOYSA-N	430.489	3.937	30	40	IHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1cc2ccccc2o1	9270627	HWYQAZLGBITSNC-AYWGPLOBSA-N	446.503	3.577	30	40	IHEB	
CCOCCC/N=C(\S)N1CCCN(c2nc3c(C)c(C)ccc3cc2C#N)CC1	13658070	IQJWDDXJWWUXPJ-UHFFFAOYSA-N	425.602	3.948	30	40	IHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1	20263812	JYMXDSPBPQNDRH-OAQYLSRUSA-N	426.513	3.989	30	40	IHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20263828	YQLLTIOIWLDSRZ-NRFANRHFSA-N	426.488	3.754	30	40	IHEB	
C=CCN(Cc1cccs1)S(=O)(=O)c1cc(OC)c(OC)cc1Br	22287226	KAPSXVXLRWPJEW-UHFFFAOYSA-N	432.361	3.905	30	40	IHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccccc3S(C)(=O)=O)c2)c1	32905882	IIQSZGZJCTVHTM-UHFFFAOYSA-N	433.485	3.529	30	40	IHEB	
N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=S)Nc2ccccc2)CC1)OCO3	35292178	DHVJEHSGFAOGTN-UHFFFAOYSA-N	431.521	3.744	30	40	IHEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)o1	408590202	OAGCDGCRPIHUGZ-WXAOVAFWSA-N	426.476	3.972	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O	409319335	DRGFUHCILHBWKA-UHFFFAOYSA-N	431.246	3.608	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1	409343301	GHZURZNEOAVWLZ-UHFFFAOYSA-N	441.944	3.778	30	40	IHEB	
N#Cc1c(N)n(CCNC(=O)Nc2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12	2312503	IFCBDGUQBIVRNM-UHFFFAOYSA-N	439.401	3.879	30	40	IHEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1F	6155960	VCPRVIHAABSKBX-RXVVDRJESA-N	431.485	3.517	30	40	IHEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1cccc(F)c1	12585422	DWTBAPPZUWJKHH-PJXFJRINSA-N	429.473	3.593	30	40	IHEB	
CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1ccc(OC)cc1OC	13388844	ANVVRYWEDIXDOW-MAVBTGMRSA-N	427.526	3.992	30	40	IHEB	
C#CCOc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc1OCC	16688881	SWVGVBAIGXPQRB-ATVHPVEESA-N	435.392	3.512	30	40	IHEB	
COc1cccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cs2)c1OC	17247295	LQPWMRHUOBFDCL-CIAFOILYSA-N	446.554	3.524	30	40	IHEB	
Cc1c(-c2nnc(NC(=O)c3ccccc3)s2)nn(-c2ccc(Cl)cc2)c(=O)c1C#N	18996133	YRAHEGFJFRDXEL-UHFFFAOYSA-N	448.895	3.837	30	40	IHEB	
O=C1C(Cl)=C(Cl)C(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)=C1Cl	26787352	MBLVTSVSQLKQMD-UHFFFAOYSA-N	430.052	3.686	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C	33088690	NEPPQKYIDCZCKY-UHFFFAOYSA-N	447.516	3.660	30	40	IHEB	
CCCCCCCNC(=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O	98048408	BHURSMRZIJZSDP-IBGZPJMESA-N	433.892	3.921	30	40	IHEB	
CCc1ccc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N/CCOC)cc1	103372088	INCSFWHUWPHWAN-ZGSYIBEGSA-N	436.537	3.539	30	40	IHEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(Cl)cc1Cl	2150654	ZXUUIVBTYSZKBG-DYBMTSPVSA-N	427.291	3.604	30	40	IHEB	biogenic
C=CCn1c(SCC(=O)NC(=O)NC(C)C)nc2scc(-c3cccs3)c2c1=O	3472676	DTJFEINCTJXSHY-UHFFFAOYSA-N	448.595	3.699	30	40	IHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1	9241054	RPNHUTRSBMYTJU-JOCHJYFZSA-N	438.524	3.542	30	40	IHEB	
CNC(=O)C[C@H]1S/C(=N\c2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=O	9846379	GFMVPTPJFYVFGN-GOTYSUTNSA-N	431.945	3.659	30	40	IHEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	11913812	XWRRDZVZRWMSDY-VQIMIIECSA-N	445.562	3.637	30	40	IHEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccs1	12323683	PGEZEJNCDIWSBW-HNNXBMFYSA-N	431.470	3.839	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccncc1	16138497	XPPKVAYZFPXFCU-UHFFFAOYSA-N	430.877	3.819	30	40	IHEB	
N#Cc1ccccc1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	23757510	XXRTWDJBSLGACB-UHFFFAOYSA-N	443.878	3.737	30	40	IHEB	
CCCCOc1cccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310317	CUZGQJWMEOYCIY-SBONIWPVSA-N	444.578	3.781	30	40	IHEB	
N#C[C@@]1(CO)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	218235874	VWOLALLKIHMQSE-ULQDDVLXSA-N	426.719	3.544	30	40	IHEB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1	226087211	TWNXSVYSCWMYTN-GOSISDBHSA-N	449.532	3.810	30	40	IHEB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)c1	260825472	GQIWDRPULYHRFN-IBGZPJMESA-N	437.565	3.898	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OCC	408818851	QUWBDBJOQMYSPG-LFIBNONCSA-N	440.908	3.582	30	40	IHEB	
CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCC(=O)O	409038058	OKBWDKOKRZJZLG-FPQMYIDKSA-N	440.699	3.916	30	40	IHEB	
COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCC(=O)O	409097138	LOTJVYQVOIUYPR-GEVRCRHISA-N	448.195	3.781	30	40	IHEB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O	409174059	RBDJGGMBRNPJAU-QGMBQPNBSA-N	425.422	3.720	30	40	IHEB	
CCOC(=O)N[C@]1(C(F)(F)F)C(=O)N(c2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2	2426110	JFENQPZWHFSQDD-IBGZPJMESA-N	428.382	3.863	30	40	IHEB	
COc1ccccc1-n1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2ccccc2c1=O	2618547	WZFUPXSVJXAXMR-QHCPKHFHSA-N	436.537	3.541	30	40	IHEB	
Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)OCc2ccc(C#N)cc2)cc1	3343599	XZLGWRJJDUCNTJ-DEOSSOPVSA-N	446.528	3.726	30	40	IHEB	
Cc1c(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)c2ccccc2n1Cc1ccccc1C#N	9235475	JNFCXGWGGZTRMA-ZHACJKMWSA-N	427.420	3.737	30	40	IHEB	
Cc1ccc(-c2csc([C@@H](C#N)C(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1	9282861	MJKHUYJPSSKSTP-SFHVURJKSA-N	425.535	3.859	30	40	IHEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2c(F)cccc2Cl)c1=O	10187764	ZKJOVZZHFYJFHP-UHFFFAOYSA-N	426.791	3.721	30	40	IHEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1Cc1ccco1	16807341	LAAISLTYMUATIH-QFIPXVFZSA-N	447.443	3.838	30	40	IHEB	
COc1cc(C(=O)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)cc(OC)c1OC	20151434	BTFYXSUDRJDHAK-UHFFFAOYSA-N	448.523	3.981	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N(Cc1ccccc1)C(C)C	40287228	WOAMOVMYNFXKFY-UHFFFAOYSA-N	428.514	3.780	30	40	IHEB	
O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)C(F)(F)F	103443351	LYOCWVVAZDVOCP-FYJGNVAPSA-N	431.155	3.582	30	40	IHEB	
COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCC#N)cc3)C(=O)O)o2)c1	408631296	DFOOGLXHBHXFPU-NVMNQCDNSA-N	439.449	3.874	30	40	IHEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)C)cc1	2404471	WPQPHEDKOAJNBT-MZJWZYIUSA-N	440.507	3.946	30	40	IHEB	
N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2N)sc2c1CCCC2	8646901	JGPKSJJXXNSGPN-UHFFFAOYSA-N	444.973	3.855	30	40	IHEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)c1	9271368	PYJCVYSHVCTMHH-NHFXJNLRSA-N	428.554	3.910	30	40	IHEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Cl)c1	12323649	QDRDOSLZZKOHMO-HXUWFJFHSA-N	436.899	3.864	30	40	IHEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)C1(c2ccccc2)CCC1	12785469	SRIOEJWSPJCNEB-UHFFFAOYSA-N	425.554	3.998	30	40	IHEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1	12852560	BVBCQCRRIYYIEU-UHFFFAOYSA-N	427.980	3.780	30	40	IHEB	
CCc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	13057348	BBHYUNALNVEXQQ-UHFFFAOYSA-N	429.542	3.517	30	40	IHEB	
O=[N+]([O-])c1cccc(/C=C/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	15962419	KROULYOFMVVKLT-WAJIAWJWSA-N	436.520	3.872	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(OC)c2)cc1	16700805	HVCJFMIPLCWDGS-NRFANRHFSA-N	425.481	3.709	30	40	IHEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20442132	FIVSRGPVXPMJLG-HSZRJFAPSA-N	449.551	3.506	30	40	IHEB	
O=C(OCCOCCNC1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1	100932918	KNGBHSDNNLVHDU-UHFFFAOYSA-N	434.275	3.633	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2ccccn2)cc1OC	104188858	JVVJNJZGGTXWBP-JBCNATCCSA-N	434.423	3.864	30	40	IHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1	408702709	PCGVKOHSKVABKV-OAQYLSRUSA-N	437.492	3.867	30	40	IHEB	
CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C(=O)N1CC	408932322	VOVARSMCEMMVQW-PJWMCXKQSA-N	426.922	3.603	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c2c(c1)OCO2	409322813	XZCNMMKUAZRJIY-UHFFFAOYSA-N	444.285	3.731	30	40	IHEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(C#N)cc3)o2)c1	3260879	ZDWDSKZCQYHBKA-UHFFFAOYSA-N	428.539	3.931	30	40	IHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1	9177682	VISHSJLEVAZQJE-MRJHHRETSA-N	440.927	3.888	30	40	IHEB	
Cc1ccc2c(c1)O[C@@H](c1cc(Br)cc3c1OCOC3)C/C2=N\NC(N)=S	9357392	KRXQAUHVNXDCGI-HRKXOBMBSA-N	448.342	3.685	30	40	IHEB	
COc1ccc(-c2nnc3n2N(C(C)=O)C(c2cccc(OC)c2)=C(C(C)=O)S3)cc1	9737612	FSGVHWGBUWVKDX-UHFFFAOYSA-N	436.493	3.510	30	40	IHEB	
COc1ccccc1-c1nnc(SCC(=O)N(CCC#N)c2ccccc2F)n1C	13108778	GOVHEIXFCIXXKU-UHFFFAOYSA-N	425.489	3.669	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)c2ccccc2)CCO1	19015984	XTLNJZOHBXTROJ-MHZLTWQESA-N	441.531	3.505	30	40	IHEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1	102804322	DLNGYJZMAVCYNR-MRJHHRETSA-N	444.443	3.503	30	40	IHEB	
COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)c(OC)c1	408775007	FAIVKLDGUOFLIA-DHRITJCHSA-N	435.480	3.919	30	40	IHEB	
COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1	12632117	XUKUVOLVEVRXSI-LTRAUPRXSA-N	431.901	3.717	30	40	IHEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC	13572357	LPGUYRMZMUMNSZ-HXUWFJFHSA-N	443.463	3.591	30	40	IHEB	
COc1ccc(-c2nc3n(n2)[C@@H](c2cc(OC)ccc2OC)C2=C(CCCC2=O)N3)cc1	16954858	GHFFCYZCRDJLGB-QFIPXVFZSA-N	432.480	3.993	30	40	IHEB	
C=C(C)CN1CCN([C@@H](C(=O)O)c2c(C(=O)O)n(Cc3ccccc3)c3ccccc23)CC1	36365853	RDDTZOANTLGCBE-HSZRJFAPSA-N	447.535	3.707	30	40	IHEB	
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2cccc(-c3cccc(OC)c3)c2)C1=O	72391015	ZQBBMXIDTDVBGF-NOZRDPDXSA-N	448.563	3.557	30	40	IHEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101316654	KMNGYBVJHGULIL-WHFQQUSYSA-N	446.569	3.793	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCCN(C)C)cc1	102744868	RSNISNYLXGMGJT-MOBKVPTQSA-N	433.508	3.550	30	40	IHEB	
CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@@H](OC(C)=O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	118924363	QMVKBOXOOMXFOM-OKQLHASGSA-N	430.541	3.807	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc(OC)cc1	224483766	VUPAKQNKNRJEAL-UHFFFAOYSA-N	428.554	3.698	30	40	IHEB	
COc1ccc(N=C2S/C(=C\c3ccc(O[C@H](C)C(=O)O)c(OC)c3)C(=O)N2C)cc1	252619632	LRLKXDRTPVRNAY-DOUYSQDZSA-N	442.493	3.790	30	40	IHEB	
CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(N)=O)cc2)C2=C1CC(C)(C)CC2=O	409225702	NWSBECIZGCISEM-UHFFFAOYSA-N	436.552	3.866	30	40	IHEB	
C=CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC	409289468	GMPBMQNXZARGPJ-UHFFFAOYSA-N	428.286	3.923	30	40	IHEB	
Cc1ccc(/C=N/n2nnc(C(=O)NCc3ccccc3)c2OCc2ccccc2)cc1	1418402	UKDUHSRSDBUKEL-WPWMEQJKSA-N	425.492	3.978	30	40	IHEB	
COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(F)cc1	13097079	ZJDWHHJFKDMGKM-VULFUBBASA-N	431.423	3.954	30	40	IHEB	
O=[N+]([O-])c1ccc(-c2ccc(/C=N\Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)cc1	13136032	HJHIUBHFDCXZBJ-HAHDFKILSA-N	448.487	3.686	30	40	IHEB	
CC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C#N)cc3C2=O)cc1	13957511	ODFPGSZFGOFVCA-UHFFFAOYSA-N	425.400	3.536	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1	30940617	HHPBEZXSQDJLTQ-OAQYLSRUSA-N	444.553	3.715	30	40	IHEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=S)Nc1ccccc1Cl)OCO3	35311337	OZVFBHYJOKQSRT-UHFFFAOYSA-N	425.901	3.887	30	40	IHEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(I)o3)C2=O)s1	136833342	MANRBWIVXJWPGR-XHUYASQHSA-N	431.280	3.716	30	40	IHEB	
C#C[C@@](C)(CC)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O	720866	LFMCBPHWKPJWDD-INIZCTEOSA-N	427.092	3.850	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)c3ccc(OCC)cc3)nnc12	3365337	PYWOGLPVOPKBQR-OAHLLOKOSA-N	434.521	3.992	30	40	IHEB	
Cc1ccc(NC(=O)c2c(O)n(-c3ccc(C)cc3)n[n+]2CC(=O)c2ccccc2)cc1	8773549	SVTWVAJRXISCSX-UHFFFAOYSA-O	427.484	3.617	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc(OC)c(OC)c1	9289942	GCEURSFUFUWOBZ-UHFFFAOYSA-N	445.570	3.952	30	40	IHEB	
CC(=O)NC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21	9307126	NWYSNWZECNAYIB-UHFFFAOYSA-N	432.501	3.579	30	40	IHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1	9313436	KUAXYFMVSHIZEV-QFIPXVFZSA-N	437.540	3.646	30	40	IHEB	
N#CCCN(C(=O)CSc1nnc(C2CC2)n1Cc1ccco1)c1ccc(F)cc1	12788955	QWXFKGRUPATRNY-UHFFFAOYSA-N	425.489	3.975	30	40	IHEB	
CCOc1ccc(Nc2oc(/C=C3/SC(=S)N(CCCOC)C3=O)nc2C#N)cc1	15230927	BHWLDDANDJRGTR-LFIBNONCSA-N	444.538	3.926	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN3c4ccc([N+](=O)[O-])cc4C[C@H]3C)nc12	24654628	NOSLBIPBFQXPIN-CQSZACIVSA-N	448.508	3.683	30	40	IHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1nc(C)cs1	33777845	DZUPLLBBNBRSLX-UHFFFAOYSA-N	431.543	3.547	30	40	IHEB	
O=C(N1CCN(c2ccc(F)cc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97944598	VSTJQRFJSTZILK-UHFFFAOYSA-N	426.254	3.943	30	40	IHEB	
Cc1ccc(NC(=O)COc2cccc(/C=N/N3C(=O)c4ccccc4C3=O)c2)cc1C	98087150	ALFYAEQZNWSOAJ-VULFUBBASA-N	427.460	3.951	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21	100874599	FOXCNHDBCATBPZ-BZZOAKBMSA-N	449.557	3.944	30	40	IHEB	
COc1cc(OC)c([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1OC	102577960	XBRTVMWWMOPCJV-NRFANRHFSA-N	447.491	3.756	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(F)cc1	2205208	JXTCCZFBXDHBPK-UHFFFAOYSA-N	426.473	3.772	30	40	IHEB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)/N=C2/N=C3C=CC=CN3Cc3ccccc32)c1	3168490	SXIUPEJHPOUECX-WNAAXNPUSA-N	448.548	3.602	30	40	IHEB	
N#Cc1c(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)sc2c1CCCCC2	3307870	PDYMSNSLEPGAGH-XMMPIXPASA-N	448.548	3.611	30	40	IHEB	
Cc1cccc(-n2c(SCC(=O)N(C)CCC#N)nc3cc(Cl)ccc3c2=O)c1	3419751	ZKIDTADPTYQVRT-UHFFFAOYSA-N	426.929	3.812	30	40	IHEB	
COc1cc(CC/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\O)ccc1O	8762727	PDDZKGZVBBHUEO-FLVDCRJSSA-N	428.485	3.520	30	40	IHEB	biogenic
C[C@H]1Cc2ccccc2N1C(=O)CN1C(=O)CS/C1=C\C(=O)c1ccccc1Cl	9127644	GYMAWBBPFBQQMK-YTWQSXOVSA-N	426.925	3.917	30	40	IHEB	
CCCCCn1/c(=N/C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	9281713	MFKXAKJVZIDGSS-SGWCAAJKSA-N	429.455	3.591	30	40	IHEB	
N#Cc1oc2ccccc2c1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl	9883413	RLNWDDALWODEEW-UHFFFAOYSA-N	446.246	3.523	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nc2ccsc2c1=O	11270060	GEVZTTIQNSKYDX-LBPRGKRZSA-N	428.539	3.722	30	40	IHEB	
C=CCn1cnn(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1=S	12914052	OXFZVQRCKJVDNA-UHFFFAOYSA-N	433.581	3.534	30	40	IHEB	
COc1ccccc1C(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc(Cl)cc1C	13063440	DLILWIKYKJYPFL-FBHDLOMBSA-N	430.913	3.895	30	40	IHEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1	13689822	TXIBMJJQPWSBSJ-IBGZPJMESA-N	441.484	3.761	30	40	IHEB	
COc1cc(NC(=O)C2CCCC2)c(C(=O)OCCOc2ccc(C#N)cc2)cc1OC	15128423	VFICIYDBDYHVEY-UHFFFAOYSA-N	438.480	3.940	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2c[nH]nc2C)C1	19582340	JHYFSPYXPYSLEL-AREMUKBSSA-N	443.551	3.547	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)o1	20149911	GXYLUWPAEGGKSI-JOCHJYFZSA-N	448.523	3.612	30	40	IHEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3sc4ccccc4c3Cl)CC2)cc1	27372529	MXLKLWBRVLVPDT-UHFFFAOYSA-N	431.970	3.933	30	40	IHEB	
C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=O)NC(=S)N=C2O)cc1OC	27528308	FPILBEXUMZVAQH-UHFFFAOYSA-N	438.505	3.636	30	40	IHEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(OC)c1OCC#N	59135595	RDWKHCKNTCGFKI-LDADJPATSA-N	435.411	3.972	30	40	IHEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@H]1C2	61992859	COBUSKWZMSWAPG-IRXCLELFSA-N	445.003	3.989	30	40	IHEB	biogenic
Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)CC2)c1C	61992906	SHJTXECRFVESAK-ZOEPIQPZSA-N	438.612	3.952	30	40	IHEB	biogenic
O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccc(O)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102558001	PFTNXFDMVTZIQE-ZHHPLPSFSA-N	443.455	3.785	30	40	IHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3CC(C)C)C2=O	524730915	BZFHORYHMDCMDQ-WCBZVUCDSA-N	447.915	3.716	30	40	IHEB	biogenic
COc1cc2c(cc1OC)CN(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]13)CC2	8791009	RVNNKVFSKICXBT-HTXUQQRWSA-N	441.568	3.589	30	40	IHEB	
CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)c2C#N)C1	12378134	ONKLVSQJLAHXNM-HWKANZROSA-N	432.483	3.756	30	40	IHEB	
C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1S[C@@H](C(=O)NC(N)=O)C(C)C	12808584	PLCOMWRPMKXCRS-LJQANCHMSA-N	445.589	3.787	30	40	IHEB	
COc1ccc(/C=N\NS(=O)(=O)c2ccc(F)cc2)cc1COc1ccc(F)cc1	33334275	AHNAXCOENLQTHI-CFRMEGHHSA-N	432.448	3.865	30	40	IHEB	
CCc1ccccc1O[C@H]1C(=O)N(CC(C)(C)N2CCOCC2)[C@@H]1c1ccc(C#N)cc1	48235814	NBNPIRVBEMRIHP-DNQXCXABSA-N	433.552	3.562	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	101317294	KNHSERQPGWOHCF-SFEXGQDGSA-N	426.991	3.912	30	40	IHEB	
COc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3N3CCOCC3)nc2c1	1354766	AJUGZCRTQGNKNA-UHFFFAOYSA-N	434.521	3.682	30	40	IHEB	
Cc1ccc(C(=O)NC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1	2479250	UOBJTMRGBCBCII-UHFFFAOYSA-N	432.501	3.611	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1cccc(Br)c1	9065068	YCGNXQTZDZIQRK-HVESIFNPSA-N	449.370	3.884	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(Cl)cc1	9969614	IUSZINPSURETBD-ZUOKHONESA-N	427.884	3.888	30	40	IHEB	
Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(C(=O)O)cc2)n1	12555258	FCAYYDONYSILHC-FQEVSTJZSA-N	429.480	3.850	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2cccnc2)C1	19015816	LKCANDGYIAXVSZ-HHHXNRCGSA-N	440.547	3.911	30	40	IHEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)c1	32503843	JQZXXROOPGQTQE-FZVFMAQTSA-N	448.997	3.801	30	40	IHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C#N)c1ccc(OCc2ccccc2)cc1	69511660	XWPWFDUWIHNFKH-DEOSSOPVSA-N	440.503	3.756	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)C(C)(C)C)CCO1	72389274	OHWJOQKKGUYCQL-DEOSSOPVSA-N	426.582	3.904	30	40	IHEB	
O=C1/C(=C\c2ccc(O)c(Cl)c2)CS(=O)(=O)C/C1=C/c1ccc(O)c(Cl)c1	96035409	BXXSCFHSWMVOPX-GFIWHYBVSA-N	425.289	3.869	30	40	IHEB	
C(=N/N1CCN(c2ccccn2)CC1)\C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1	101859349	TZECJAGSVQFBTH-JTOFFIFKSA-N	429.568	3.653	30	40	IHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2Cl)/C1=C(\O)c1cccs1	102878967	XRPPRZURFALWPA-LFVOPCPISA-N	446.956	3.546	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)NC1=S	217621993	RJTMKKWGEHLZKR-GZTJUZNOSA-N	442.924	3.740	30	40	IHEB	
N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1	409343565	DWTDJSRVJXSYTB-CXUHLZMHSA-N	442.294	3.996	30	40	IHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)O	1531382551	BOOGTKKFNVHYFD-KSXCTLEASA-N	443.459	3.806	30	40	IHEB	
COc1ccc(/C=N/OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1	1764925	NMSNGTHWQGKAJU-WYMPLXKRSA-N	426.542	3.777	30	40	IHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(CC)CC)cc1	9271591	BAOBBYTXZZYBIJ-MOBKVPTQSA-N	438.524	3.916	30	40	IHEB	
CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	9272387	FDMWSRYQFOYRLA-LJQANCHMSA-N	433.487	3.654	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1cccc(C#N)c1	9580852	PYPOYQNOYHQTHA-UHFFFAOYSA-N	436.449	3.828	30	40	IHEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2	9581103	IOELYYVNXAXJDS-UHFFFAOYSA-N	430.420	3.689	30	40	IHEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccccc2OCCOc2ccccc2)n1	9635068	QJBRSHSLIVEJEQ-IBGZPJMESA-N	436.489	3.943	30	40	IHEB	
CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(C(=O)O)c3)C(=O)N2CC)cc1	9850920	NFEXQLJRWINYHF-FNWSHLARSA-N	441.509	3.764	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	12320240	LNPSSBMPBPXQBP-ZKYUUJBMSA-N	441.524	3.650	30	40	IHEB	
COc1cc2c(cc1O)CCN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]31)[C@@H]2C	12867701	LKNRIAFOBSDUTE-AVWLOEFTSA-N	441.568	3.847	30	40	IHEB	biogenic
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)[C@H]2CCCO2)C1	19212511	OIYIQPASJXLOMH-SQHAQQRYSA-N	432.564	3.904	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20308943	KBWSAEKCGARADP-FQEVSTJZSA-N	428.916	3.884	30	40	IHEB	
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(C(C)C)cc1)C1=C(C[C@H](C)CC1=O)N2	22608619	JDTCOQGBKJLNKV-RBZFPXEDSA-N	426.542	3.935	30	40	IHEB	
CN/C(=N/c1cccc(OC)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	100567296	QDXOOXVGJLXHTL-MRXNPFEDSA-N	448.342	3.730	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102803915	KQTBMMPVKISBTQ-WOOAAIBNSA-N	435.392	3.526	30	40	IHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1	102868107	FACGEVDQAJXUKB-WOOAAIBNSA-N	434.473	3.849	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1	102933153	CNBOJQGGKAJLSV-YDJIHCHBSA-N	428.916	3.640	30	40	IHEB	
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@H]4O[C@]42C1)[C@@H]1CC[C@H](C(C)=O)[C@@]1(C)C[C@H]3OC(C)=O	123199994	NYTQPMDIIMFGFG-DBUFENPKSA-N	432.557	3.839	30	40	IHEB	
COc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCC(=O)O	197705679	GWAHCIUCYFIIHR-DJKKODMXSA-N	425.222	3.822	30	40	IHEB	
Cc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225669108	FLFCPSJQPUYWHA-MZKRTTBSSA-N	429.538	3.706	30	40	IHEB	
C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1	408701669	CEEAOXZEAQSLIK-UHFFFAOYSA-N	430.526	3.687	30	40	IHEB	
C=CCN1CCN(C(=O)c2cccc(OC)c2)[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	585169030	SVNNGMLEBWRJEU-VWLOTQADSA-N	441.531	3.839	30	40	IHEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)N2NN=NC2=N1	1417466	YEBXMQWDSOWYKJ-MRXNPFEDSA-N	430.251	3.902	30	40	IHEB	
C=CCn1c(SCC(=O)NC(=O)Nc2ccccc2F)nc2ccc(Cl)cc2c1=O	8753924	YYEDMIJNYPEOMN-UHFFFAOYSA-N	446.891	3.815	30	40	IHEB	
N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)cc1	19859780	XZCBNAAMHFRODC-KRWDZBQOSA-N	431.945	3.587	30	40	IHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1cccc(F)c1	20309225	UXCNGXUHCCEOPX-LJQANCHMSA-N	432.879	3.715	30	40	IHEB	
N#C[C@@H](c1nc2ccccc2nc1NCCc1cccnc1)S(=O)(=O)c1ccc(F)cc1	32829431	MUVZDSGFMWEWLS-NRFANRHFSA-N	447.495	3.857	30	40	IHEB	
Cc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc1C	102473306	HFRHZFITAZRUFQ-FAJYDZGRSA-N	439.519	3.843	30	40	IHEB	
CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C(=O)N1CC	139440649	XDLJSTXCPFOWTF-UHCYRAGWSA-N	439.537	3.746	30	40	IHEB	
Cc1nc(Nc2nc(C(=O)NCc3ccccc3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585293144	CVCRAOHFDRCNRX-GOSISDBHSA-N	447.568	3.618	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2F)cc1	1464718	NABKYTSTRNLAOR-KRWDZBQOSA-N	425.441	3.777	30	40	IHEB	
O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	1883281	QJQGUFYHMINENT-IYYXFVMZSA-N	436.520	3.872	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2sc(CC)cc2c1=O	3396173	QJFOMQWDXLFLIY-UHFFFAOYSA-N	443.550	3.724	30	40	IHEB	
CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1cccs1	6147696	HUBOHLXEHBZOTN-ZCXPIULRSA-N	437.593	3.799	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccc(Cl)cc1	9119618	ADHHPGCUHKENSM-UHFFFAOYSA-N	440.916	3.685	30	40	IHEB	
C=CCN(CC(=O)Nc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccccc1F	9217781	IFGZFPDLDCHXPS-UHFFFAOYSA-N	431.533	3.631	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3F)ccc2O1	9312897	IZMLMGSOXFHLBE-OYHNWAKOSA-N	438.499	3.679	30	40	IHEB	
CC[C@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCCC2)SC1=S	9346214	OUMOVKGKKKARCN-HIXWQLQUSA-N	444.626	3.946	30	40	IHEB	
C=CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(C)cc2)cc1	12291672	UXDSFGVYXADNHH-UEXGIBASSA-N	434.414	3.664	30	40	IHEB	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12749014	MMUUZDREYQCSCR-XCVCLJGOSA-N	425.428	3.622	30	40	IHEB	
COc1ccc(-c2csc(C3=C(N)N([C@H](C)CCc4ccco4)CC3=O)n2)cc1OC	13693444	ROAPFGGEPRXYQZ-CQSZACIVSA-N	439.537	3.954	30	40	IHEB	
Cc1ccccc1-c1nnn(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)n1	14183226	OTLJOHKTFSTEBQ-UHFFFAOYSA-N	425.496	3.626	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(NCCc3c[nH]c4ccccc34)o2)cc1S(=O)(=O)N(C)C	40267088	PFWWZDDTVZNSPG-UHFFFAOYSA-N	439.497	3.501	30	40	IHEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccco2)cc1	102525753	KHIGIYZMCTUXBY-JBCNATCCSA-N	447.443	3.697	30	40	IHEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1	222806052	IBJVBCHVLJEDLQ-INIZCTEOSA-N	430.932	3.619	30	40	IHEB	
CCOCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)S/C1=N/c1ccccc1	408928633	CPUBBYDZQZGJSD-ILLMHFALSA-N	427.526	3.757	30	40	IHEB	
C#CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C1=O	409057686	QHVAVEQONGEIIU-LDADJPATSA-N	440.452	3.521	30	40	IHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC#N	409292484	UGJKXTCCADIXQE-UHFFFAOYSA-N	431.677	3.905	30	40	IHEB	
O=C(O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C/c1ccc3c(c1)OCCO3)C2=O	1081796572	GCYGIKPBJWPCAY-RYFGYPJOSA-N	445.427	3.781	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c([N+](=O)[O-])c1	1531278162	SFWHAZLNQIXJTC-SRZZPIQSSA-N	445.273	3.911	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)cc1OC	6196530	MTGJGVHFJKMGJZ-NRFANRHFSA-N	425.481	3.627	30	40	IHEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8904621	BXASRTBVNDQJFK-JBCNATCCSA-N	440.565	3.625	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1cccc([N+](=O)[O-])c1	9240935	SVCJPLDVLLUMMU-NHFXJNLRSA-N	441.484	3.650	30	40	IHEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)cc1OC	12418452	WEMMEVYLEXGOCX-UHFFFAOYSA-N	432.480	3.501	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc([N+](=O)[O-])cc1	12630540	HURZHYPDUKNPER-UHFFFAOYSA-N	425.426	3.923	30	40	IHEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CCc2cc(OC)cc(OC)c2)nc1C	12946606	DSKVCOHRJHYQDF-UHFFFAOYSA-N	445.570	3.773	30	40	IHEB	
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1	13568667	ITYMFLYXARBMID-MAUKXSAKSA-N	437.492	3.725	30	40	IHEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C	20561730	PBXIKDOGPGSDNF-PVLSJSCWSA-N	425.525	3.950	30	40	IHEB	
COC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc4nc(O)oc4c3)c2)c1	40050226	MLJPYCLXDBTSMV-UHFFFAOYSA-N	448.456	3.521	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC(C)=O)c1	1531351313	PIOWBQFESGAGBL-WSDLNYQXSA-N	428.286	3.919	30	40	IHEB	
COc1ccc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccccc3Cl)n2)cc1	9310807	NPOIHHJRIANHIG-CIAFOILYSA-N	431.905	3.694	30	40	IHEB	
Cc1ccc(C(=O)N2C(=O)/C(=N\OC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1	13471705	XYQHNHCZCHKPHE-GFMRDNFCSA-N	429.388	3.651	30	40	IHEB	
COc1ccccc1-n1c(=O)c2ccccc2n2c(SC[C@@H](C#N)CCC#N)nnc12	15241209	XDQYGMHLDJVQJT-OAHLLOKOSA-N	430.493	3.578	30	40	IHEB	
Cc1ccc(C)c(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c1	15925032	JNJLSTFVCDBIPZ-UHFFFAOYSA-N	429.542	3.572	30	40	IHEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2C[C@@H]2CCCO2)cc1	18083417	WMEVSMOTXCGVSV-YIUBJALFSA-N	439.537	3.835	30	40	IHEB	
COC(=O)c1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	20738422	WCGWATUZAVCABZ-HRAATJIYSA-N	446.463	3.844	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1	102711747	MRGNCLFJPOMYFR-JBCNATCCSA-N	426.488	3.596	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102803471	ABJCIZDXNOMREF-YDJIHCHBSA-N	437.521	3.855	30	40	IHEB	
COc1ccc(/C=C/c2nc(C#N)c(N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)o2)cc1OC	138145670	VASYNMNEYBQYJV-XJMNNFRSSA-N	444.491	3.519	30	40	IHEB	
O=C(O)c1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1	4179762	SJELWFJXWSZHDS-HIXSDJFHSA-N	429.392	3.512	30	40	IHEB	
FC(F)(F)c1ccccc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	8694781	VVEMUYLDRVGENQ-AFUMVMLFSA-N	443.433	3.917	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(OC)c2OC)cc1	9187578	UXBKAOGNPHEWLN-IVZQSRNASA-N	432.480	3.720	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2F)cc1	9241025	IIQGJPJARNVJRG-HOGKFDNTSA-N	440.515	3.988	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc1	9512321	JWGQIBZSNWWSEA-LPYMAVHISA-N	443.485	3.726	30	40	IHEB	
O=C1/C(=C/c2cccc(Br)c2)Oc2cc(OC(=O)N3CCOCC3)ccc21	13770074	RUBNGTSRZWVNCF-WQRHYEAKSA-N	430.254	3.896	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C)c3)CC(=O)N2C)cc1	18044160	URQUGTZPXFXYAK-FNWSHLARSA-N	425.510	3.762	30	40	IHEB	
COC(=O)c1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	20738429	WCGWATUZAVCABZ-IIBYNOLFSA-N	446.463	3.844	30	40	IHEB	
Cc1nc(-c2ccsc2)sc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35392806	CIWLYKRKBTWQEI-UHFFFAOYSA-N	446.579	3.903	30	40	IHEB	
CC(C)[C@@]1(O)O[C@](O)(c2ccc(F)cc2)[C@]2(c3ccccc3)O[C@@]12C(=O)Nc1ccccc1	100070396	NNEBPPHOMFPLDK-VEYUFSJPSA-N	449.478	3.649	30	40	IHEB	in-vitro
COc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCC#N	106727161	NPIUVYKENUTKFI-WQRHYEAKSA-N	425.422	3.742	30	40	IHEB	
Cc1cc(/C=N/c2ccc(C(=O)O)c(Cl)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	144886491	ZCYCSMYHSLPCRU-FOKLQQMPSA-N	431.901	3.844	30	40	IHEB	
N#C[C@@H]1C2=C(CCCC2)S[C@@H]1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	408741418	PREOJHRYJAPVSM-SQJHNYTFSA-N	444.969	3.815	30	40	IHEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc2c1OCO2	409287749	YTPDPNADDFMPDQ-UHFFFAOYSA-N	444.285	3.902	30	40	IHEB	
COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)CCC#N)c3N2)cc1OC	3012450	DJXNYSCAOGQOBJ-PBHICJAKSA-N	437.422	3.546	30	40	IHEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2cc3ccccc3o2)C(=O)C(=O)N1CCCN(C)C	9069735	URGSYZGGULKXGM-HOGKFDNTSA-N	434.492	3.815	30	40	IHEB	
C[C@H](NC(=O)C[S@](=O)Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1F	12912163	DCIYGQHFOXILGL-QSODBCNNSA-N	427.341	3.786	30	40	IHEB	
C=CCNC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1	17003780	HPDOIQSJMIRPLV-ZDUSSCGKSA-N	444.358	3.875	30	40	IHEB	
CC(=O)N1CCC(C(=O)OCc2c(C#N)c(C)nn2-c2ccccc2)(c2ccccc2)CC1	19317165	LUNWLXFWGHVTPA-UHFFFAOYSA-N	442.519	3.676	30	40	IHEB	
CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	83261313	DTAHVNJOQVGRGJ-UOJKWVRNSA-N	432.557	3.744	30	40	IHEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)cc1C(F)(F)F	89851313	KBBODHPLXNNNRV-KRWDZBQOSA-N	447.442	3.888	30	40	IHEB	
CN(C)[C@@H](CNC(=O)c1cccc(CNc2ncccc2C#N)c1)c1c(F)cccc1F	95468177	LMDKWJORYZQPOV-NRFANRHFSA-N	435.478	3.876	30	40	IHEB	
O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(c2ccccc2)C1=O	100060193	TUYSAMYDJRRLGP-KTOQODLBSA-N	432.299	3.762	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)NCc2ccccn2)cc1)S(=O)(=O)c1ccc(C)cc1	224478592	QHADJEFNJYWYEB-UHFFFAOYSA-N	435.549	3.697	30	40	IHEB	
C=CCN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(Br)c1	224879052	WAEDZMXYURAEFB-UHFFFAOYSA-N	442.331	3.856	30	40	IHEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)O)c(OCC)c3)S2)cc1	408950833	GLIOANYLLLQRMU-XDHOZWIPSA-N	442.493	3.839	30	40	IHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccccc1C#N	409360534	QRHRUTZFLLXZIF-UHFFFAOYSA-N	440.459	3.834	30	40	IHEB	
Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/NC(=S)NC[C@H]1CCCO1	8941009	KVQKPKXHCFQZLF-AKRDWEBESA-N	445.898	3.830	30	40	IHEB	
O=C1Nc2ccc(Br)cc2/C1=N\N=C\c1cc([N+](=O)[O-])ccc1OC(F)F	13303096	CHKNQBLRDMXISP-IFRROFPPSA-N	439.172	3.734	30	40	IHEB	
C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1	38754495	QAGBYYUQHJDADZ-NRFANRHFSA-N	442.581	3.865	30	40	IHEB	
C[C@H](NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1)c1ccc(OCc2cccnc2)cc1	57964208	DPGXRZLRFPGOTC-KRWDZBQOSA-N	438.491	3.791	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCn3ccnc3)c(=N)c1[C@@H]2c1ccccc1	101125652	MGCHVSWLFMQMJQ-HXUWFJFHSA-N	429.524	3.817	30	40	IHEB	
Cn1ccnc1[C@@H](c1ccccc1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N	604418726	QYMZYVQHNIUHDA-OAQYLSRUSA-N	427.533	3.845	30	40	IHEB	
COc1cccc(/C=N/Nc2[nH]c(=O)nnc2C)c1OCc1c(Cl)cccc1Cl	8927009	HDRJTAKIKIYREJ-LSFURLLWSA-N	434.283	3.814	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cc2cccc(OC)c2o1	9263969	MZYQLWBTSGTNAV-UHFFFAOYSA-N	442.526	3.777	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1F	9353997	DWJKGFCGWQYZLY-SZNDQCEHSA-N	425.456	3.764	30	40	IHEB	
CCOC(=O)[C@@H](Sc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N)C(C)=O	9420363	XAOWGYDASOUFGS-AWEZNQCLSA-N	442.440	3.877	30	40	IHEB	
COc1cc(CN(C(=O)c2ccc(C#N)cc2F)C2CCCCC2)ccc1OCC(N)=O	19629589	OBAIDVGUVHFDGO-UHFFFAOYSA-N	439.487	3.545	30	40	IHEB	
C=CCn1c(S)nc2cc(C(=O)NC[C@H](c3ccccc3)N(CC)CC)ccc2c1=O	29166183	DDNLMFKMKWOYME-OAQYLSRUSA-N	436.581	3.684	30	40	IHEB	
CCCCn1/c(=N\C(=O)c2cccc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102811083	HLVYRSSYNSZZBR-SLMZUGIISA-N	425.492	3.679	30	40	IHEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1ccc(Br)cc1	408742831	SVZXMFMVVPCBHK-UMXKZIAQSA-N	436.718	3.869	30	40	IHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2	2454463	BNQDJXUYEDJSJM-UHFFFAOYSA-N	438.509	3.545	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)c(Cl)c2)nnc1-c1cccnc1	6073560	JRTXAVGZEJELLO-UHFFFAOYSA-N	429.889	3.609	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1	9178718	XIQNDCAPECBJMZ-HOGKFDNTSA-N	438.499	3.764	30	40	IHEB	
Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	12699421	FODAMYYDSVPSIS-UHFFFAOYSA-N	449.960	3.917	30	40	IHEB	
O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12793586	QAMVDRDPFSDEOV-JXMROGBWSA-N	425.428	3.622	30	40	IHEB	
C=CCn1c(-c2ccc(C(C)(C)C)cc2)nn(CN(C)[C@H]2CCS(=O)(=O)C2)c1=S	14286355	GAOYDGBSSUJSAB-SFHVURJKSA-N	434.631	3.641	30	40	IHEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c1	24610058	IIWQLHJKLSMWOT-UHFFFAOYSA-N	432.517	3.571	30	40	IHEB	
Oc1ccc(Cc2ccccc2)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	59417907	WMSNZIGPBUQEEK-NLRVBDNBSA-N	443.555	3.814	30	40	IHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(OC)cc1	101190073	VSKGVJRVHSIYHY-UHFFFAOYSA-N	440.525	3.791	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1	102499966	QWDKZJPPBVCERK-LFVOPCPISA-N	429.856	3.635	30	40	IHEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2ccccn2)cc1	102797696	ZVFGEYDMNBGGNG-NHFXJNLRSA-N	432.407	3.634	30	40	IHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1Br	409048576	SFCGBMNXQAKQBI-NTEUORMPSA-N	426.288	3.613	30	40	IHEB	
CC(=O)c1sc(NC(=O)CSc2nnc(COc3ccccc3F)o2)c(C#N)c1C	409385398	KSLDSOXDSAXLEA-UHFFFAOYSA-N	446.485	3.963	30	40	IHEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(c1ccccc1)c1ccccc1	9813100	LBVFWHHDNQBGKD-GOSISDBHSA-N	441.487	3.990	30	40	IHEB	
C=CCN(CC=C)C(=O)Cn1c([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)nc2ccccc21	12062062	MSPBZKNWRPJWSL-LJQANCHMSA-N	444.535	3.766	30	40	IHEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCC(=O)OC	59135545	KHMMEOQXJKSAHH-LDADJPATSA-N	438.411	3.613	30	40	IHEB	
COc1ccc(N2C[C@H](C(=O)Nc3ccccc3SCCC#N)CC2=O)c(OC)c1	95953426	HELDDEZCLHANEI-OAHLLOKOSA-N	425.510	3.701	30	40	IHEB	
C=CCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	101228439	QIHWAQMMQZCJSB-FXBHHXAOSA-N	443.253	3.965	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccncc1	102488494	QUJKJPPNVBDXRQ-HOGKFDNTSA-N	437.540	3.632	30	40	IHEB	
O=C1C(=O)N(c2ccc(C(=O)O)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102521724	KHWUBNBUBRSYAO-NHFXJNLRSA-N	444.399	3.919	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)o1	102873226	NZEKHCMKMCYOGX-MRJHHRETSA-N	426.513	3.750	30	40	IHEB	
CC1([C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC6(C/C(=N\O)[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)OCCO6)OCCO1	118917397	NAEYIXYMDLDGKL-KHQCZZLASA-N	449.588	3.562	30	40	IHEB	
CCc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225670290	SNHRSQWILNUXIV-MZKRTTBSSA-N	429.538	3.651	30	40	IHEB	
O=C(O)COc1ccccc1/C=C1/SC(=Nc2ccc([N+](=O)[O-])cc2Cl)NC1=O	408749045	KLGOMWGXBKLPRG-VIZOYTHASA-N	433.829	3.603	30	40	IHEB	
COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1OCc1c(C)noc1C	21605929	RMWUMDMPIPJESK-INIZCTEOSA-N	449.463	3.935	30	40	IHEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(Cc2ccc(C#N)cc2)CC1	22928769	RCUDDVXUFUJLTK-SFHVURJKSA-N	447.608	3.905	30	40	IHEB	
C=CCn1cc(CN2CCC(C[C@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)O)CC2)c(C)n1	72389703	IRLFGTPLJNXIJV-OAQYLSRUSA-N	440.519	3.767	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccnc1	100526492	FNQJCYSDKLGTAI-HOGKFDNTSA-N	438.524	3.883	30	40	IHEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(C)cc2)cc1	408906608	IIWGNDRBWUSFSK-UHFFFAOYSA-N	449.532	3.904	30	40	IHEB	
COc1cc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc(OC)c1	1355012	TYJAIYXCIXENMM-UHFFFAOYSA-N	437.477	3.626	30	40	IHEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	6143929	NKZQWOKQSKMBBU-AWEZNQCLSA-N	428.451	3.599	30	40	IHEB	
COc1ccc2[nH]cc(CCNC[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)c2c1	8762889	IIQOLWFLRVBOEA-WNWLVXNKSA-N	438.568	3.836	30	40	IHEB	biogenic
CC/N=C1\S/C(=C/c2cc(I)c(O)c(OCC)c2)C(=O)N1CC	9311482	KFFOFRMDGMBLSN-SIJMIEFHSA-N	446.310	3.708	30	40	IHEB	
N#Cc1ccc(-c2ccc(OCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)cc2)cc1	12582553	TVVDLPGRILYTFU-JOCHJYFZSA-N	438.549	3.562	30	40	IHEB	
Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c1	13055910	TXXWZYMGIUTRRZ-UHFFFAOYSA-N	429.542	3.572	30	40	IHEB	
CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCN(C)C	13427471	JHGVTSHDOHGHOF-JOCHJYFZSA-N	438.524	3.542	30	40	IHEB	
C=CCN1C(=O)[C@@H]2[C@@H]3C=C(C)c4cc(C)ccc4N3[C@@H](C(=O)c3cccc(OC)c3)[C@@H]2C1=O	13686744	ZJOZCNSKFUTVCG-OLKYXYMISA-N	442.515	3.648	30	40	IHEB	
Cc1nnc(SCc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1	59489969	LEPNUBIASXDNNA-HYARGMPZSA-N	438.513	3.506	30	40	IHEB	
CCCCCn1/c(=N\C(=O)c2cccc(C)c2)c(C#N)cc2c(=O)n3ccccc3nc21	101144640	SFLFBFXMVLJBTR-SLMZUGIISA-N	425.492	3.761	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102718421	PRQHVZVXLTYHEP-LFVOPCPISA-N	435.392	3.526	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccccn1	102724129	XNALBUYRWPDUKZ-YDJIHCHBSA-N	427.932	3.889	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(OC)c1	102736449	SNJXNRWZUUSVEJ-MOBKVPTQSA-N	448.450	3.860	30	40	IHEB	
C=CCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC	408586068	ABCXQVKIINTLIQ-UHFFFAOYSA-N	443.352	3.808	30	40	IHEB	
C#CCOc1ccccc1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)o1)C(=O)O	408631610	FZKVBNHXLWPVNT-UNOMPAQXSA-N	438.461	3.984	30	40	IHEB	
C#CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O	409043140	PZMIZRBLSJBIHE-CPNJWEJPSA-N	436.489	3.691	30	40	IHEB	
CC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnnn1-c1ccc(C)cc1	1807175	GYPQMSCAPNPFSW-CAPFRKAQSA-N	431.319	3.840	30	40	IHEB	
CSCC[C@@H](C(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)c2ccccc2C1=O	8970320	QIFKXTLXLGJDKT-KRWDZBQOSA-N	439.562	3.855	30	40	IHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)s1	13720556	HALJOEUGEKGSFV-INIZCTEOSA-N	428.539	3.687	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2ccccn2)C1	19015789	CTJKYWPTSUYQIS-HHHXNRCGSA-N	440.547	3.911	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)c1	20308992	OJZWNBOWFFWEIZ-HXUWFJFHSA-N	444.915	3.584	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1	102704793	VYMFTDWYBAIULR-JBCNATCCSA-N	434.448	3.935	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c1	102864388	HHIKAYGNGPWCDI-MRJHHRETSA-N	435.455	3.543	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1	409360700	RDIWDELFXKVVES-UHFFFAOYSA-N	437.799	3.733	30	40	IHEB	
COc1cc(/C=C/C(=O)OCCOc2cccc(Br)c2)ccc1OCC#N	3353634	GNIUGGGDTRXJDA-SOFGYWHQSA-N	432.270	3.995	30	40	IHEB	
Cc1ccc(/N=C(\N)NC2=N[C@@H](CC(=O)Nc3cc(Cl)ccc3Cl)C(O)=N2)cc1	22607499	YDEIECALJSWUAE-HNNXBMFYSA-N	433.299	3.561	30	40	IHEB	
C=CCOc1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1	30940807	NLKCUECRSBJPFQ-NRFANRHFSA-N	444.553	3.715	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2Cc2cccnc2)cc1	102751908	VRQDNMRZQMWUSF-WOOAAIBNSA-N	435.505	3.785	30	40	IHEB	
NC(=O)COc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531384448	HHVRWKRXLDKZAT-MUFRIFMGSA-N	448.482	3.963	30	40	IHEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1	102565093	UEXLBCNLFQXHSK-MRJHHRETSA-N	447.447	3.876	30	40	IHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	22001727	ANJXOEXMINLBQY-JXFKEZNVSA-N	434.448	3.843	30	40	IHEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101303429	JNGUMTRBZDJNEO-FZVFMAQTSA-N	448.997	3.883	30	40	IHEB	
CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)c(OC)c1	25716530	VZFIPORPUWYNDM-JOCHJYFZSA-N	432.561	3.978	30	40	IHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1	102752621	KHMFGPZSWVEMCD-NHFXJNLRSA-N	435.867	3.761	30	40	IHEB	
N#Cc1c(NS(=O)(=O)c2ccccc2)n(Cc2ccco2)c2nc3ccccc3nc12	2307703	JRFIRRUPAORFHH-UHFFFAOYSA-N	429.461	3.898	30	40	IHEB	
CCOc1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408740534	GTEORTLETULCNG-XYHOIZSOSA-N	446.326	3.614	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1	409093238	YIKDJXDTPUXRRU-UNOMPAQXSA-N	427.478	3.816	30	40	IHEB	
Cc1ccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(O)nc3ccccc3c2=O)cc1	409350072	SLOIEYGCWLRJSP-UHFFFAOYSA-N	430.420	3.780	30	40	IHEB	
CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCC(=O)O	409097784	OLMMKFDLHDYNOW-LSFURLLWSA-N	427.335	3.922	30	40	IHEB	
NC(=S)N/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1	408813234	QHEBOYQJYOSDFT-UFWORHAWSA-N	443.164	3.958	30	40	IHEB	
C#CCOc1cccc(CN2CCN(c3c(F)cccc3[C@H](O)c3ccccn3)CC2)c1	72340721	APAMVTQJMPCJTF-SANMLTNESA-N	431.511	3.637	30	40	IHEB	
CCOc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)ccc1OCC(=O)Nc1ccc(C)cc1	13914126	UCWKZEVFMKPCPR-STZFKDTASA-N	446.507	3.926	30	40	IHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(O)(Cc5ccccc5)CC4)[C@H]3[C@H]3O[C@]132	8790080	SEFBXNOHHRTZSK-SVPGOFCUSA-N	439.596	3.581	30	40	IHEB	biogenic
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	8996616	MTFUFKZPQREKEP-FQEVSTJZSA-N	438.411	3.922	30	40	IHEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	9233552	UWBZXVYDKZKMGC-DBWZVEGISA-N	430.551	3.736	30	40	IHEB	
Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nnc1-c1ccc(Cl)cc1	13134368	DRDJCYHKALDGDD-UHFFFAOYSA-N	428.861	3.646	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCCN(C)C)c1	13729961	ODUWZOPPJAVEPA-QFIPXVFZSA-N	433.508	3.707	30	40	IHEB	
Nc1nc2n(n1)[C@@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2	18200690	YKHHQHDZLASCGS-GTNSWQLSSA-N	431.374	3.768	30	40	IHEB	
O=C1/C(=C/Nc2ccc3c(c2)OCO3)S(=O)(=O)N(Cc2ccccc2)c2ccsc21	20575650	PEQRCLDUWHDDPS-ODLFYWEKSA-N	440.502	3.963	30	40	IHEB	
CNc1nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc(Nc2cccc(C(F)(F)F)c2)n1	22002333	VCYJZWQOPUIHQH-NUGSKGIGSA-N	448.365	3.736	30	40	IHEB	
O=S(=O)(O)C(F)(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F	60147894	AUUAIQGEFIEHRO-GSVOUGTGSA-N	444.121	3.949	30	40	IHEB	biogenic,in-vitro
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1	102797519	LFCSKPMAOBGCJJ-MOBKVPTQSA-N	430.460	3.721	30	40	IHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cnn1-c1ccccc1	4042375	BUWDWAZOXAGGKJ-QHCPKHFHSA-N	444.535	3.711	30	40	IHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1O	9311416	ALEXYRAPLBJBAW-UYRXBGFRSA-N	436.464	3.585	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccco1)c1ccc2c(c1)OCCO2	9470858	WRLHVRHXCQBMFV-JOCHJYFZSA-N	431.444	3.872	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)c(C)c1	19928825	LIYHPETVYDFFKN-QFIPXVFZSA-N	438.524	3.542	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409340455	XMIXXGNATRRJDC-QGZVFWFLSA-N	435.553	3.994	30	40	IHEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(C)cc1	409344775	HDAPJCOXPJXOFX-UHFFFAOYSA-N	433.581	3.880	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC	169693359	DAIJOSSJNOMPFD-AFAMQEBYSA-N	441.524	3.650	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20234041	ZNRTVWLYNZXSSP-FQEVSTJZSA-N	444.553	3.685	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(OC)c1	20188346	KTCZCMIYCYQKMW-QFIPXVFZSA-N	438.524	3.624	30	40	IHEB	
N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)cc1	1315865	GMUJGWHJIQSGGT-YPAWHYETSA-N	440.415	3.518	30	40	IHEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCc4[nH]cnc4C3)c(C)c2cc1Cl	13550346	VESIWXCYESZJOX-UHFFFAOYSA-N	427.888	3.560	30	40	IHEB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)cc1	13551448	ZMSXHUBTNVBIIN-YBNTXHARSA-N	428.489	3.565	30	40	IHEB	
Cc1c(/N=C2\SCC(=O)N2/N=C/c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C	15989640	OHYVTXHDZQMVHR-VCASSKIBSA-N	439.928	3.735	30	40	IHEB	
C=CCN1CCN(C(=O)c2nccn2C)C[C@@H](Cc2ccccc2-c2cccc(F)c2)C1=O	19291161	UVZJVWLBWBAXBD-OAQYLSRUSA-N	446.526	3.556	30	40	IHEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(C)o3)oc12	20219425	ORRKWIBDBGZGEL-FQEVSTJZSA-N	438.480	3.873	30	40	IHEB	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(O)cc2)c1	27662446	GMHJHBXOZBXRPJ-QFIPXVFZSA-N	431.492	3.874	30	40	IHEB	
C#CCOc1ccc(/C=C2\NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC	32109975	RZELSRMNVSCQBH-WJDWOHSUSA-N	443.322	3.732	30	40	IHEB	
CC(=O)c1cccc(O[C@@H](C)/C(O)=N/S(=O)(=O)c2ccc(Br)s2)c1	84001689	SLYQMUGMRIOVFJ-JTQLQIEISA-N	432.317	3.826	30	40	IHEB	
C[C@@H]1c2cc(Cl)c(Cl)cc2CCN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1	95413202	RDSRLUBIMNTNOK-CYBMUJFWSA-N	437.348	3.926	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1	100593388	ANWAWVKSAVBQTG-BXKMTCNYSA-N	449.503	3.944	30	40	IHEB	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]([C@@H](C#N)C(N)=O)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1	118920564	HYBIAAFEZDJSJS-WLOPHSOXSA-N	440.584	3.937	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2cccnc2)cc1	102889262	UTIAUMADGTXELR-MOBKVPTQSA-N	437.540	3.634	30	40	IHEB	
Cc1cc(/C=N/NC(=S)NC(C)C)c(C)n1-c1ccc(I)cc1	3254168	RTTKVVYVGWCXSW-VXLYETTFSA-N	440.354	3.905	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1	9065242	XIQNDCAPECBJMZ-MOBKVPTQSA-N	438.499	3.764	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1C	408590227	OGZWSJPYSBPETH-ROFRVZBJSA-N	444.491	3.698	30	40	IHEB	
NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)cc1	408962050	GAJPQBQSTSAOMF-DTNFBPRUSA-N	444.516	3.750	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccccc2OC)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	72351760	QIPZCKXNFAGOSI-XMMPIXPASA-N	441.531	3.839	30	40	IHEB	
COC(=O)c1cc(NC(=O)CO/N=C/c2ccc(Cl)c(Cl)c2)cc(C(=O)OC)c1	40159316	XZXCRAATCIKCGG-LSFURLLWSA-N	439.251	3.556	30	40	IHEB	
O=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)NCc1ccccc1Cl	2636232	JULTXYKLRQMAEP-MDZDMXLPSA-N	440.805	3.870	30	40	IHEB	
Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1	9113698	LVONVFQZYTZXBC-MTJSOVHGSA-N	444.491	3.936	30	40	IHEB	
N#CCCCS(=O)(=O)N(Cc1ccccc1)C[C@@H](O)c1ccccc1C(F)(F)F	96006745	WDYLDBAJNIZGBF-LJQANCHMSA-N	426.460	3.875	30	40	IHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1	102560220	JJGIUEABQOUDIC-MOBKVPTQSA-N	437.540	3.634	30	40	IHEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1	408842718	CEQYBAXXWVQGKV-UNOMPAQXSA-N	426.494	3.837	30	40	IHEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)OC)c3ccc(Br)cc23)C1=O	409142325	YCSWQEDKLIZQQY-CHHVJCJISA-N	435.299	3.799	30	40	IHEB	
Cc1nsc(N2CCN(CC(=O)N3c4ccccc4CCc4ccccc43)CC2)c1C#N	577249341	LPZQWURGFWFMDY-UHFFFAOYSA-N	443.576	3.909	30	40	IHEB	
N#CC1(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)CCCCC1	9245404	UCUKYQUFYPSGEE-UHFFFAOYSA-N	432.553	3.823	30	40	IHEB	
CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2	9494394	OOIUMFYLRFTCQT-QGZVFWFLSA-N	425.510	3.955	30	40	IHEB	
C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	12660924	MINRNADOXMLHGW-IAYRYLBSSA-N	448.407	3.868	30	40	IHEB	
Cc1cccc(OCC(=O)N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)c1	21799842	KRJMVYRSKFKUHN-BQYQJAHWSA-N	434.521	3.814	30	40	IHEB	
C[C@@]1(c2ccc(F)cc2Br)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O	58404312	BRLBYNZNYVYBBI-FQEVSTJZSA-N	441.260	3.680	30	40	IHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cc([N+](=O)[O-])ccc1O)c1cccs1	85409773	IKOULFQYMGFLKW-CQSZACIVSA-N	429.435	3.601	30	40	IHEB	
Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318207	GWWCTQQTHJBGBE-ANUZPMASSA-N	428.579	3.538	30	40	IHEB	
N#CC1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)CC1	226072905	AGVGMATWZKHRAV-UHFFFAOYSA-N	443.956	3.935	30	40	IHEB	
COc1cc(/C=N\N2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)cc1	409012910	RUXQHRGMCRVVML-WGARJPEWSA-N	443.459	3.651	30	40	IHEB	
O=[N+]([O-])c1cc(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1O	409038776	FPZDQABKBJGUGM-QBROUFQSSA-N	428.058	3.777	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCCC)C2=O)cc1Cl	409210090	KWJUJMJVVDZNSY-GDNBJRDFSA-N	441.336	3.958	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c(OC)c1	409323637	OTEYTUBYMHXLOX-UHFFFAOYSA-N	446.301	3.717	30	40	IHEB	
C/C(=N\N=C1\NC(=O)[C@H](Cc2ccccc2Cl)S1)[C@@H]1Cc2ccccc2C(=O)O1	12195062	COLDMQUEJXBEFL-XUYLAZSVSA-N	427.913	3.628	30	40	IHEB	
CN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1ccc(F)c(Cl)c1	12416995	HMFHAARPJVWTPI-OBAOGOGRSA-N	436.852	3.977	30	40	IHEB	
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O	19015554	KYRYBUSHWVKFHA-URXFXBBRSA-N	436.527	3.687	30	40	IHEB	
C[C@@H]1[C@@H](NC(=O)c2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@@H]12	20466293	JHEOAFUJCMLHIC-YWHDMBOESA-N	439.600	3.616	30	40	IHEB	biogenic,in-vitro
C=CCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1-c1ccoc1C	23935748	FIKWALRSJGYYPD-UHFFFAOYSA-N	439.497	3.579	30	40	IHEB	
N#CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21	107994898	ZHBZOSAPCVHXTB-ODLFYWEKSA-N	434.452	3.979	30	40	IHEB	
N#Cc1ccccc1COc1c(Cl)cc(/C=C2/NC(=O)NC2=O)cc1Br	409048025	QHLQQLZWXZUTIU-VIZOYTHASA-N	432.661	3.733	30	40	IHEB	
CCOc1cc(/C=N/O)cc(I)c1OCc1ccc(C(=O)O)cc1	409072892	UFLBASDFLOAZDN-DJKKODMXSA-N	441.221	3.775	30	40	IHEB	
Cc1cccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(O)nc3ccccc3c2=O)c1	409343954	JIZXYJGTQKGDGY-UHFFFAOYSA-N	430.420	3.780	30	40	IHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1	1531231778	XLDGVCKJKYSFKX-SRZZPIQSSA-N	445.273	3.998	30	40	IHEB	
O=C(O)c1ccccc1N/N=C1/C(=O)N(c2ccccc2)N=C1c1ccc([N+](=O)[O-])cc1	12376662	RPPSCZDNYOVZFQ-HIXSDJFHSA-N	429.392	3.512	30	40	IHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)c1ccccc1	32635336	FHJPXKFRYHSWLX-WYTBLWCZSA-N	441.361	3.909	30	40	IHEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2ccccc2N2CCCC2=O)CC1	32806935	MSMKEETXNZHWST-UHFFFAOYSA-N	445.479	3.788	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)cc1	220674503	LOXAFDRCIXAPRC-OAQYLSRUSA-N	432.542	3.833	30	40	IHEB	
CCOC(=O)COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1	409405839	VYDUFKAKJAAORD-UHFFFAOYSA-N	427.460	3.888	30	40	IHEB	
C=CCN1CCN(C(=O)c2cccc(OC)c2)[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	585169029	SVNNGMLEBWRJEU-RUZDIDTESA-N	441.531	3.839	30	40	IHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1C	2618462	COTDXTBETLUWFX-UHFFFAOYSA-N	443.525	3.806	30	40	IHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)o1	5490807	JRJPIWGWCWADFL-MRJHHRETSA-N	426.513	3.749	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1	20149831	VHWOURYEAJCLLM-QFIPXVFZSA-N	434.492	3.971	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c(O)c1	20309689	OWSGWCJFPJTAMQ-HXUWFJFHSA-N	444.915	3.584	30	40	IHEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCc1cc(=O)n2c(C)csc2n1	23820241	LSDASBWKUFSNHS-UHFFFAOYSA-N	443.529	3.852	30	40	IHEB	
Cc1cccnc1NC(=O)C1CCN([C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)CC1	40149593	PWPSWVZLPHEYRV-OAHLLOKOSA-N	425.920	3.593	30	40	IHEB	
C[C@@H](CC[C@@H](C)OS(=O)(=O)c1ccc(F)cc1)OS(=O)(=O)c1ccc(F)cc1	100239632	YUZRKVVTHFSXAS-OKILXGFUSA-N	434.482	3.633	30	40	IHEB	
C=CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O	408900754	UOHSHFGDCRZQFR-VBKFSLOCSA-N	441.281	3.989	30	40	IHEB	
C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	408939573	NCFKVFBEBRLGRR-XSFVSMFZSA-N	443.415	3.979	30	40	IHEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(OC)c1O	409223208	DKYSAZGHWRUEGQ-VCHYOVAHSA-N	442.468	3.943	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1	409352999	FWFYSPIDXHIECW-UHFFFAOYSA-N	434.383	3.611	30	40	IHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCCc3ccco3)C[C@H]1C)C2=O	604404736	RIIDDUZZUPXDPT-ZLOXQWCVSA-N	445.899	3.979	30	40	IHEB	biogenic
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(OC)c1OC	1010758	TWEBHCZOHXQBMI-QDGHFPKDSA-N	428.466	3.644	30	40	IHEB	
C[C@H](CN(C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12)[C@@H](O)c1ccccc1	4081609	UIRJEEIPORNOGR-KKWYIDRKSA-N	427.585	3.815	30	40	IHEB	biogenic
C=CCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nc2cc(Cl)ccc2c1=O	8707398	ZGDZEYXHNSOEMS-UHFFFAOYSA-N	438.940	3.965	30	40	IHEB	
Cn1c2ccccc2c2nnc(N/N=C/c3cccc(I)c3)nc21	8934197	CXFJRJGWIAIPQU-VXLYETTFSA-N	428.237	3.567	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)n(C[C@H]2CCCO2)c1C	9198855	SHKHRFRMKPWMAJ-CQSZACIVSA-N	444.948	3.811	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccccc1	9498816	BIMUNZWYOLLJBD-UHFFFAOYSA-N	437.525	3.829	30	40	IHEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	9580568	ZZYWQFAJLMKJLL-MFHOCOOASA-N	444.578	3.523	30	40	IHEB	
COC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3Cl)C(=O)N2C)cc1	9846457	SSXVSABDFLSFIY-HZSHHLKBSA-N	431.901	3.717	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1	12602111	YABVKUHSPNASFG-HYARGMPZSA-N	442.497	3.930	30	40	IHEB	
CCN(CC(=O)NCc1ccc(Cl)cc1)CC(=O)Nc1ccccc1SCC#N	13038036	VFBREHKMIWMUCU-UHFFFAOYSA-N	430.961	3.532	30	40	IHEB	
O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)n1nc(SCc3ccccn3)nc1N2	18198648	LESYTZNSENUUTC-LJQANCHMSA-N	434.481	3.896	30	40	IHEB	
COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc(Br)c1O	19791048	HFAPFPNJQWWPFE-YDZHTSKRSA-N	432.362	3.932	30	40	IHEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)C)cc2)c1	32503503	INBCLBFESGTVEO-WNJSPFFUSA-N	442.606	3.963	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)c2ccn(C)n2)C1	72390557	SMJPVCLNELWQPV-HHHXNRCGSA-N	442.563	3.773	30	40	IHEB	
CCCCCn1/c(=N\C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3ccccc3nc21	102741563	YGGXHKJTYWFIJQ-HFTWOUSFSA-N	429.455	3.591	30	40	IHEB	
COc1ccc(/C(C)=N/NC(=S)SCN2C(=O)[C@H]3CC[C@](C)(C2=O)C3(C)C)cc1	103749504	NRWGKQKXGQEXAQ-IJBFKXOTSA-N	433.599	3.796	30	40	IHEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)ccc1OC	222925105	YUFBEZIHAWYJDX-UHFFFAOYSA-N	427.526	3.533	30	40	IHEB	
C=CCOc1c(Br)cc(/C=C2\NC(=S)N(CCC)C2=O)cc1OCC	409088702	GOHMSSVDLVDGQO-UVTDQMKNSA-N	425.348	3.880	30	40	IHEB	
CCOC(=O)N[C@](Nc1sc2c(c1C#N)CCCCC2)(C(=O)OCC)C(F)(F)F	3671790	HZLZDJCCAHCOFB-QGZVFWFLSA-N	433.452	3.868	30	40	IHEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8462624	CHLDUYZFWCLTOK-AYWGPLOBSA-N	434.536	3.564	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)Cc3cccs3)sc2c1	8767347	NQSMDBDQRPSPSN-UHFFFAOYSA-N	433.580	3.902	30	40	IHEB	
COc1cc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3nc(C)nn32)cc(OC)c1OC	9129235	UTWASNBXQDVRBE-ZSEKCTLFSA-N	436.468	3.621	30	40	IHEB	
Cc1c2c(cc3c1O/C(=C\c1ccccc1F)C3=O)CN(CCCN1CCOCC1)CO2	12321386	URNHFBAUHWPMEJ-HMAPJEAMSA-N	438.499	3.625	30	40	IHEB	
Cc1cccc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c1C	13041998	NYEDFBQFMAGRGP-UHFFFAOYSA-N	429.542	3.572	30	40	IHEB	
COc1ccc(OC)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1	14408130	YZLWJXWBJLJVIV-NHSRLQQBSA-N	438.483	3.930	30	40	IHEB	
Cc1ccc(C)c(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)CC2)c1	61997601	KYEMKRFJBAWDNL-ZOEPIQPZSA-N	438.612	3.952	30	40	IHEB	biogenic
CCOC(=O)Cn1c(C)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21	408817614	WQPKOWMCQYNSED-SRZZPIQSSA-N	425.401	3.775	30	40	IHEB	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)c1nc(-c2ccccc2)oc1-c1ccccc1	611407109	PEBNCMKERVINRW-UHFFFAOYSA-N	426.480	3.890	30	40	IHEB	
CCc1c(C)sc(N[C@](NC(=O)Cc2ccccc2)(C(=O)OC)C(F)(F)F)c1C#N	2322208	AKWQNHIXMIENFW-LJQANCHMSA-N	439.459	3.693	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)s1	9632574	QXEITHXSYUTLIS-UHFFFAOYSA-N	435.534	3.827	30	40	IHEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4C)c(-c4ccccc4)cn23)n(C)c1=O	9713208	MLPINXRHABOTKE-UHFFFAOYSA-N	425.492	3.690	30	40	IHEB	
C=CCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccccc1	13471550	JDAHFFDYJBXFPI-FCQUAONHSA-N	441.578	3.656	30	40	IHEB	
C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1ccc(-c2ccccc2)cc1	23078597	HKQRJFDKSDNXFL-GOSISDBHSA-N	433.533	3.723	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(N(CC)CC)cc3)c2C)C(=O)NC1=S	408903381	SFLCKEKZEFXIOR-RCCKNPSSSA-N	436.581	3.753	30	40	IHEB	
CC1=NOC(=O)/C1=C/c1cc(Br)ccc1OS(=O)(=O)c1ccc(C)cc1	408936597	GWYBIORTHXECHK-MHWRWJLKSA-N	436.283	3.841	30	40	IHEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O	409003254	RNYNESNYGMEATH-AQTBWJFISA-N	439.489	3.782	30	40	IHEB	
COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)[nH]c(=O)c32)c1	959786	SHQYVQDBKJLVSX-INIZCTEOSA-N	427.526	3.710	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1	1783256	GEUBVBGPLFQJBK-ATVHPVEESA-N	441.490	3.706	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	2058760	UIJBICWGAFKPPJ-FQEVSTJZSA-N	430.457	3.533	30	40	IHEB	
COc1cccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1	2658108	NYUDFJZYQZIGGG-HSZRJFAPSA-N	436.537	3.541	30	40	IHEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O	9295958	UFURPWNLLMXLNI-ATVHPVEESA-N	425.462	3.694	30	40	IHEB	
CC(C)(C)c1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1	12565483	AMJUKDQRKYYTFS-UHFFFAOYSA-N	437.452	3.909	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC	18198094	LARLVUJLMICSIW-QRQCRPRQSA-N	447.451	3.619	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2cccnc2)C1	19015818	LKCANDGYIAXVSZ-MHZLTWQESA-N	440.547	3.911	30	40	IHEB	
Cc1ccc(/N=C(\N)NC2=N[C@@H](CC(=O)Nc3ccc(Cl)c(Cl)c3)C(O)=N2)cc1	22607475	JFZYNKZTQHARNM-HNNXBMFYSA-N	433.299	3.561	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1S(=O)(=O)N(C)c1ccccc1	40287830	NSJJTDPPIRMDJG-INIZCTEOSA-N	442.497	3.531	30	40	IHEB	
CN/C(=N\c1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O	97020897	LMQIIWLWNXNIJQ-OAHLLOKOSA-N	436.306	3.860	30	40	IHEB	
CCOC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1	409404164	OIYQAZVTQNVRBP-UHFFFAOYSA-N	427.460	3.888	30	40	IHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3ccncc3)c([N+](=O)[O-])c2)cc1	8686653	HUWRZLHDLQZXKG-HYARGMPZSA-N	441.469	3.635	30	40	IHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	9272740	HDSNRDRKRFPXDT-KUHUBIRLSA-N	429.494	3.523	30	40	IHEB	
COc1ccc(NC(=O)COc2ccc(/C=N/Nc3ccc(Cl)nn3)cc2OC)cc1	9613304	WNLIJNDKGOEXHJ-FSJBWODESA-N	441.875	3.611	30	40	IHEB	
C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	15886961	MNSGNOHZCMEQCT-ZDUSSCGKSA-N	437.974	3.930	30	40	IHEB	
Cc1ccc2nc(NCCCNS(=O)(=O)c3ccc(Cl)c(F)c3)c(C#N)cc2c1	35313095	GVBMEGHRNLMFKW-UHFFFAOYSA-N	432.908	3.988	30	40	IHEB	
C[C@@H](OC(=O)c1[nH]nc(-c2ccccc2)c1Br)C(=O)Nc1ccccc1C#N	84098267	NKNLVTHKNVXCKQ-GFCCVEGCSA-N	439.269	3.895	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	222322826	SNWXRRXECORCIY-ZICXHBICSA-N	437.839	3.895	30	40	IHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O	409301186	DEAFDCLMXNMXGR-UHFFFAOYSA-N	445.273	3.998	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)c(OC)c2)cc1	102536948	IBVXAYVZLGKSLE-JBCNATCCSA-N	435.432	3.624	30	40	IHEB	
Cc1c(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)oc2c(F)cccc12	102787571	CMKIXCUBUFULFT-MOHJPFBDSA-N	429.473	3.945	30	40	IHEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(OC)c(CN5CCCCC5)c4)cnc3c2c1	2288468	LVLMJXDGVGBELZ-MZJWZYIUSA-N	445.523	3.763	30	40	IHEB	
CCN(CC)c1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9234278	MAPGDLJVZSPIOG-MOBKVPTQSA-N	439.531	3.655	30	40	IHEB	
CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F	9328256	FZZNAXBWCSVHST-AWEZNQCLSA-N	437.500	3.775	30	40	IHEB	
C=CCN(C(=O)c1cn2ccccc2n1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	9715170	ZYXOFMFFXCDUSZ-UHFFFAOYSA-N	438.534	3.694	30	40	IHEB	
C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(C#N)cc1	9814459	GGNSHVQQGBXPNT-HNNXBMFYSA-N	439.899	3.634	30	40	IHEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(F)cc1	409344548	GZGZHOYLEBHMMQ-UHFFFAOYSA-N	439.516	3.572	30	40	IHEB	
Cc1cc(C)n2c(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3cccc(F)c3)nnc2n1	9944526	GIVZMYJOKWFVSQ-UHFFFAOYSA-N	449.515	3.890	30	40	IHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1	408896766	HVZREQFASVNZIN-ATVHPVEESA-N	441.281	3.989	30	40	IHEB	
C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)NCc1ccccc1	33757865	ZZCBVORGLSSTNX-UHFFFAOYSA-N	438.553	3.769	30	40	IHEB	
C#CCOc1cccc(CN2CCN(c3c(F)cccc3[C@H](O)c3cccnc3)CC2)c1	72340665	OZLWLPZQYWRHIF-AREMUKBSSA-N	431.511	3.637	30	40	IHEB	
C=CCN1CCN(C(=O)c2cnn(C)c2C)[C@H](Cc2cccc(-c3cccc(F)c3)c2)C1=O	72351422	DQKFBSKFKDNOFX-XMMPIXPASA-N	446.526	3.616	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(OC)c2OC)cc1	9187579	UXBKAOGNPHEWLN-OYHNWAKOSA-N	432.480	3.720	30	40	IHEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc12	2381722	VKYUMYFOLJVTDT-WOLHVBPDSA-N	446.511	3.594	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1	6156996	ALDSUHAOECLWOF-QFIPXVFZSA-N	430.460	3.877	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OC)c(C)c3)ccc21	9166919	MSKJVWOADDBKPP-UHFFFAOYSA-N	430.526	3.742	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c1	9235185	NKHLHXVVNFZARR-NHFXJNLRSA-N	428.916	3.722	30	40	IHEB	
COC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(OC)c1	9402898	DIDKYIVBTAOQDM-WLFAEHHCSA-N	427.526	3.690	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccccc2F)cc1	9850863	UZEZPIHPZBCXHD-PUCVJYRNSA-N	442.468	3.822	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)o1	17748082	PLOXLVMXQJHVRQ-OAQYLSRUSA-N	426.513	3.905	30	40	IHEB	
C#CCOc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1Br	33739500	HCVMBISOUGHMBD-UHFFFAOYSA-N	429.383	3.954	30	40	IHEB	
CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2cc(Cl)ccc2C#N)cc1OCC	58449047	SVMUNLYTBPDERQ-UHFFFAOYSA-N	444.919	3.518	30	40	IHEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(F)cc1	100914918	DUKLYTACAROTGN-GIVPXCGWSA-N	448.450	3.823	30	40	IHEB	
N#Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1	222861736	YZSHKNUOTNIOAF-UHFFFAOYSA-N	433.533	3.651	30	40	IHEB	
CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C(=O)N1C	408913751	RKYFKQVXHCCFON-FFXWWKDOSA-N	426.494	3.955	30	40	IHEB	
CCN(CC)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccccc3OC)c(=O)c2C#N)cc1	409206846	QMNFUPWHUHEEJY-QINSGFPZSA-N	444.491	3.828	30	40	IHEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409340523	YNKUSSQBGKGOCI-GOSISDBHSA-N	449.580	3.672	30	40	IHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1Cl	6010679	CAAAGBCVQHEXOY-UXHMZNKVSA-N	429.929	3.807	30	40	IHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	9271939	HDSNRDRKRFPXDT-LIRRHRJNSA-N	429.494	3.523	30	40	IHEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)NC[C@@H]3CCCN3CC)c(C)c2cc1Cl	9302798	DBTXHKCZHNMONH-INIZCTEOSA-N	432.948	3.853	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	9451222	SMDMXUJVZPSMEZ-BZHIBMDNSA-N	434.970	3.574	30	40	IHEB	
C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1[C@@H]1COc2ccccc2O1	9959758	LPFJHGCCBPYUMV-IBGZPJMESA-N	447.520	3.585	30	40	IHEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4cccc(C)c4)nc3C#N)CC2)cc1OC	12418356	WACIDWNVRRKBTM-UHFFFAOYSA-N	432.480	3.501	30	40	IHEB	
CN1C(=O)/C(=C\c2ccc3c(c2)OCCO3)S/C1=N\c1ccc(N2CCOCC2)cc1	13286290	LIAQKWZRSTWJED-NVZLDUMVSA-N	437.521	3.528	30	40	IHEB	
CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)c2c1	44167734	OHWVBRZRSSDEGN-UHFFFAOYSA-N	442.519	3.930	30	40	IHEB	
C=CCN1C(=O)[C@H](CC(=O)NCCCCCC(=O)O)S/C1=N/c1ccc(Cl)cc1	101113257	NVYSVLMGIRKUKM-AEKNLGIRSA-N	437.949	3.609	30	40	IHEB	
CCC(/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104251649	AUHPJQIBIFQCID-BEQMOXJMSA-N	446.336	3.595	30	40	IHEB	
O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Br)c(N2CCOCC2)o1	408853410	OLXRIOIPHHSYJL-PTNGSMBKSA-N	434.315	3.770	30	40	IHEB	
CCOC(=O)COc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531384678	KECLPAIKQFNHHH-WGOQTCKBSA-N	427.460	3.888	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	794953	SDIATCKDAFPGTG-UTKZUKDTSA-N	441.455	3.600	30	40	IHEB	
COc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OC(=O)N(C)C	813677	DJZLUMXKKPZIQA-UHFFFAOYSA-N	426.436	3.549	30	40	IHEB	
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1	2231990	DAHPHPMNHHUKHJ-GOSISDBHSA-N	446.530	3.619	30	40	IHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N1c3c(ccc(C)c32)C(C)=CC1(C)C	4294842	QQXKAAISZOUIHS-SANMLTNESA-N	448.519	3.546	30	40	IHEB	
CCCCNC(=S)N(C)/N=C/c1ccc(OCc2ccc(C(=O)OC)o2)c(OCC)c1	9144541	KZAQCDMFDDNLEN-ZVHZXABRSA-N	447.557	3.984	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(OC)c2OC)c1	9242344	HGLSHLFWZMAUEZ-NRFANRHFSA-N	446.459	3.890	30	40	IHEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(F)ccc2F)cc(OC)c1OC	13568540	JHWULLYKSOPCIW-LRDDRELGSA-N	443.446	3.995	30	40	IHEB	
COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)Cn2cnc(C#N)n2)cc1	14143159	NBBQPEGIAOBAFF-QHCPKHFHSA-N	436.475	3.689	30	40	IHEB	
O=C(O)c1ccccc1/N=N/C(=N\Nc1cc(S(=O)(=O)O)ccc1O)c1ccccc1	4409131	OWQUYBAASOSGNO-ODHVPASWSA-N	440.437	3.895	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1cccs1	8987834	CBRXTXVEINBLTA-NHFXJNLRSA-N	428.554	3.910	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1	9357146	XFALMFBCIDWAGO-LHSJRXKWSA-N	440.927	3.803	30	40	IHEB	
COc1ccc(C(=O)/C=C/c2cn(CCC(=O)O)nc2-c2ccc(OC)c(OC)c2)cc1	9403202	DAFDHAJKWWZYJS-UXBLZVDNSA-N	436.464	3.947	30	40	IHEB	
C=CCOc1c(Br)cc([C@H]2NC(N)=Nc3nc4ccccc4n32)cc1OCC	12520456	NAABBTLYBACISY-SFHVURJKSA-N	442.317	3.859	30	40	IHEB	
Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)ccc1C(C)C	15634523	YMXZIMKOBRPLIG-UHFFFAOYSA-N	429.542	3.607	30	40	IHEB	
C=CCN1CCN(C(=O)c2cnn(C)c2C)[C@@H](Cc2cccc(-c3cccc(F)c3)c2)C1=O	72351421	DQKFBSKFKDNOFX-DEOSSOPVSA-N	446.526	3.616	30	40	IHEB	
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312973	VZMVXJBTMZHNGI-RRQHQGNBSA-N	448.997	3.801	30	40	IHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)o1	102771197	BKKPXRRSEIDRME-NZXCCLHUSA-N	447.491	3.620	30	40	IHEB	
COCCCN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)SC1=Nc1ccccc1	409385411	LFJQCSMJIVNZGI-UDYULTBOSA-N	448.548	3.767	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1	662216	AMAYHHYQYKBRFH-JOGXUEJDSA-N	429.473	3.593	30	40	IHEB	
N#Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)sc2c1CCC2	3345668	GOTVLQYNTRDDST-UHFFFAOYSA-N	435.958	3.799	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)c(OC)c2)c1	6282956	TYMNVLBMFICESM-NRFANRHFSA-N	435.432	3.781	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC#N)n2-c1ccc(OC)cc1	12581570	LHGHFYACHSCCGB-UHFFFAOYSA-N	430.555	3.680	30	40	IHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1OC	17113594	GXAZUSYIOLDBHT-QGZVFWFLSA-N	427.526	3.852	30	40	IHEB	
C=CCn1c(SCc2csc(-c3ccsc3)n2)nnc1[C@H]1CCS(=O)(=O)C1	25209328	NSMDPNKNALOPHA-ZDUSSCGKSA-N	438.625	3.844	30	40	IHEB	
COc1ccc(/C=N\Nc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cs2)c(OC)c1	32664196	XVKUAYWPZKYJLD-MTJSOVHGSA-N	446.554	3.524	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	222322872	SNWXRRXECORCIY-RHIXQZCRSA-N	437.839	3.895	30	40	IHEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)s1	224261519	GADPCSWXPJSXIF-LLVKDONJSA-N	447.007	3.571	30	40	IHEB	
COc1cc(/C=N/Nc2nc3ccccc3n2C)cc(I)c1OC	408652429	ICFGFNYWULLATF-VXLYETTFSA-N	436.253	3.641	30	40	IHEB	
CCOc1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408740531	GTEORTLETULCNG-BTZNOAQDSA-N	446.326	3.614	30	40	IHEB	
CCCCCCCCCn1c(N/N=C(/C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	8387282	UKPLAUNSQFQIAN-QQXSKIMKSA-N	440.548	3.716	30	40	IHEB	
C=C[C@@H](C)n1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O	9123897	MBBXOGCXSLSZQH-MRXNPFEDSA-N	429.480	3.588	30	40	IHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1	9414099	ACVVOMLLDNSQKI-NRFANRHFSA-N	425.481	3.796	30	40	IHEB	
Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1CCc1ccc(Cl)cc1	19199061	WHNGXOTZCBBRNB-UHFFFAOYSA-N	438.871	3.826	30	40	IHEB	
N#Cc1ccc([C@@H]2[C@H](Oc3ccc(F)cc3Br)C(=O)N2C[C@@H]2CCCO2)cc1	40157675	SHYOBVQJOSTMBB-DBVUQKKJSA-N	445.288	3.970	30	40	IHEB	
C#CCOc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1I	408590736	HRHZRHUMXGMDQR-YBFXNURJSA-N	436.205	3.762	30	40	IHEB	
CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)S/C1=N\c1ccc(C(=O)O)cc1	409060980	AWWMHQXBIZSXRK-PUGVQKEDSA-N	440.477	3.561	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12	409357201	JTGIDLKZNQBEGT-UHFFFAOYSA-N	439.431	3.896	30	40	IHEB	
Cc1ccc(O[C@H](C)C(=O)N=C2C=CC(=[S@](=O)(O)Nc3nccs3)C=C2)cc1C	409415986	FKWYTBORKUGIKP-OAHLLOKOSA-N	431.539	3.578	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O	2462733	WUTWLGJVSNRQJV-QFIPXVFZSA-N	443.540	3.973	30	40	IHEB	
Cc1sc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)c(C#N)c1C	10773745	AGIKKFXKZXNXLV-LBPRGKRZSA-N	444.003	3.991	30	40	IHEB	
COc1cc(NC(=O)C[C@@H]2S/C(=N\C3CCCCC3)NC2=O)c(OC)cc1Cl	13402457	WSHBWKWKVIVFCB-INIZCTEOSA-N	425.938	3.606	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c(O)c1	20309619	IDNPQEOMYDTPMY-QFIPXVFZSA-N	438.524	3.664	30	40	IHEB	
C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1	32809061	IFSXKROQWFQOSV-CQSZACIVSA-N	432.307	3.617	30	40	IHEB	
N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccccc3OCc3ccccc3)S2)CC1	33930801	ZEEAWTVVDOIQRJ-OQKWZONESA-N	432.549	3.767	30	40	IHEB	
Cc1ccc(S(=O)(=O)N2[C@H](C(=O)O)C[C@@H]3/C(=N/Nc4ccccc4)CCCC[C@@H]32)cc1	226086494	VHULDLSKJGDBTH-FNIIEIJPSA-N	441.553	3.870	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O	1531350992	IAZKNWAJABDTHN-KEBDBYFISA-N	431.246	3.608	30	40	IHEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccccc2OC)n1CC	9127833	LWXUOAMULCPDSH-UHFFFAOYSA-N	443.554	3.958	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	9187408	ISLHRHZWFSGYIO-NCCQTLTRSA-N	448.997	3.964	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	9243939	UMPUFYAMLJRACZ-NRFANRHFSA-N	433.416	3.535	30	40	IHEB	
CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1O[C@@H](C)C(=O)O	9311631	YQPVNYZUIOCCLF-HWQJWEFDSA-N	430.457	3.968	30	40	IHEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)cc(OC)c1OC	13568536	BOLDKMSZXOZZNR-YOEHRIQHSA-N	425.456	3.856	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(SC)cc1	20028982	UYCIPTOEAMTISB-WILYLXEWSA-N	429.538	3.585	30	40	IHEB	
COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O	20030225	SAFOJKMWXHIUDH-BSVLRZFDSA-N	430.457	3.920	30	40	IHEB	
COc1cc(Br)c(S(=O)(=O)/N=C(\O)[C@H]2C[C@@H]2c2ccco2)cc1OC	71837448	WYLNBIOOEGYBDG-UWVGGRQHSA-N	430.276	3.508	30	40	IHEB	
C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(I)cc3)oc12	73641728	ZHHDTDDJTBAVJR-UHFFFAOYSA-N	448.172	3.798	30	40	IHEB	
C[C@H](NS(=O)(=O)CC1CCN(C(=O)OCc2ccccc2)CC1)c1ccc(C#N)cc1	89904757	SEXKQVBGKLCFIO-SFHVURJKSA-N	441.553	3.587	30	40	IHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101309405	LPWKAENCBFYLIM-SFEJASTKSA-N	428.579	3.538	30	40	IHEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1	102875721	RRQTXOGHQAIERC-BCTIHFFESA-N	442.855	3.849	30	40	IHEB	
O=S(=O)(OCC(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103624198	RHOYTZWDGJGCCO-UHFFFAOYSA-N	432.129	3.956	30	40	IHEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC=C)C2=O)cc1I	409101481	UGEDGDZAEHOMFP-GXDHUFHOSA-N	425.247	3.526	30	40	IHEB	
COc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC(C)C)CC1	2329087	WPYCEJIKZSSNAZ-GOSISDBHSA-N	445.523	3.524	30	40	IHEB	aggregator
COC(=O)c1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1	2839233	MGGIGAZGFOOMLP-CYBMUJFWSA-N	425.203	3.606	30	40	IHEB	
N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1	3451152	DEDYMXLKPRMKPQ-MRXNPFEDSA-N	443.529	3.927	30	40	IHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1	9413474	QOGAEDOTRDVKKY-QFIPXVFZSA-N	437.540	3.791	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1	9424013	PBOTVJAUWIETFX-ZUOKHONESA-N	427.884	3.888	30	40	IHEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccc(F)cc1)c1sccc1C	12874242	IEGMVHILIUUPTC-QGZVFWFLSA-N	430.530	3.733	30	40	IHEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1c[nH]nc1-c1ccc2c(c1)OCCO2	25172188	ZGHRQVCEMGFCMN-UHFFFAOYSA-N	427.382	3.648	30	40	IHEB	
COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(F)cc4)nc3C#N)CC2)cc1	36629014	OXEYMSRINLCRCN-NYYWCZLTSA-N	432.455	3.827	30	40	IHEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1	222350055	HIBAYBYCNIOLTE-KUTBDPKMSA-N	428.488	3.661	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)s1	224514091	AOUSBAHAGDBHMI-UHFFFAOYSA-N	446.579	3.894	30	40	IHEB	
C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409131427	VSBLLEMYRPKGQB-DEDYPNTBSA-N	449.463	3.990	30	40	IHEB	
CN(CCc1nc(-c2ccccc2)no1)C(=O)NCC#Cc1ccc(C(F)(F)F)cc1	571545833	TYTHGXOPUKCKSB-UHFFFAOYSA-N	428.414	3.991	30	40	IHEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cc(C)[nH]c2C)c([N+](=O)[O-])c1	9468163	ICQDGVZGDKZRIF-CIAFOILYSA-N	443.485	3.795	30	40	IHEB	
C[C@@H](C#N)Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1	9469428	XZPLQZJRCVYEEG-INIZCTEOSA-N	439.566	3.723	30	40	IHEB	
C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)N(CCC#N)c1ccccc1	9669801	NLNFIUUQJQOGDV-AWEZNQCLSA-N	426.933	3.740	30	40	IHEB	
C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O	16754791	ASWPOZCRCHUVGN-YFUPBZDXSA-N	425.329	3.662	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1	20108728	SKAXIPZMEJXDBR-NRFANRHFSA-N	442.581	3.865	30	40	IHEB	
COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3C)c2)cc1F	40146456	QHCHZSKWDQBVPU-NJNXFGOHSA-N	447.532	3.609	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccnc1	102879231	OXIMEHCGEAYRPF-RYXQFPCESA-N	449.551	3.559	30	40	IHEB	
C=CCON1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	104205044	QSBOVONIHHEGAC-XNPHGXEZSA-N	425.910	3.551	30	40	IHEB	
C=CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(Cl)cc3F)CC2)cc1	225928480	FQKRLHLXJZHQNT-UHFFFAOYSA-N	438.908	3.635	30	40	IHEB	
N#CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1	226052553	YJIUQCQUGBWMSM-UHFFFAOYSA-N	447.560	3.845	30	40	IHEB	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@H]3[C@H](OC(C)=O)C[C@]21C	245377189	IRONMSIMOFXUGZ-FXSNZCSTSA-N	438.520	3.945	30	40	IHEB	biogenic,in-vitro
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1	408590200	OAGCDGCRPIHUGZ-JNVMQLBYSA-N	426.476	3.972	30	40	IHEB	
COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)ccc1OCc1ccccc1C#N	408692851	WWAFVSXMIPEXBN-UDWIEESQSA-N	445.475	3.550	30	40	IHEB	
C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC	409067603	GDPVMCVGLBFDMO-UHFFFAOYSA-N	449.503	3.595	30	40	IHEB	
C#CCOc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Br	409245186	ORKSXNFEMXKXEV-LDADJPATSA-N	425.282	3.862	30	40	IHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(O)ccc1[N+](=O)[O-]	1531339505	RNVUMPWSTGVPOP-SRZZPIQSSA-N	445.273	3.998	30	40	IHEB	
COC(=O)c1ccccc1Sc1c(/C=N/OC(=O)C2CC2)c(C(F)(F)F)nn1C	1387961	NSIQUJSWJOISLF-LSFURLLWSA-N	427.404	3.664	30	40	IHEB	
COc1ccc(/C=N/n2c(C)nc3c([nH]c4ccc(Br)cc43)c2=O)cc1OC	2270531	IWLSWTHEGOFWOL-LSHDLFTRSA-N	441.285	3.848	30	40	IHEB	
Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccn3)c3nc4ccccc4nc23)c1	2440928	ABOGNPDGGQWELQ-VULFUBBASA-N	442.504	3.585	30	40	IHEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCn1nnc2ccccc2c1=O	2620040	KEVJOBQBYHLUIX-UHFFFAOYSA-N	440.916	3.551	30	40	IHEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Cl)cc1Cl)C1=C(N2)c2ccccc2C1=O	12436722	AZFBVACEHZOHRY-HNNXBMFYSA-N	440.286	3.556	30	40	IHEB	
C=C(Cl)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1	16250673	WAPYJUBGBWINDQ-UHFFFAOYSA-N	425.897	3.922	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc2nc(CSc3nc(C)cc(C)c3C#N)[nH]c2c1	23884834	SLWACWAUOIPLCY-UHFFFAOYSA-N	429.571	3.769	30	40	IHEB	
CN(C)c1nc(N/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)nc(Nc2ccc(F)cc2)n1	32123426	XPOIPIVHRYJHLA-FBHDLOMBSA-N	430.831	3.828	30	40	IHEB	
C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C[C@H](O)COc1ccc(C#N)cc1)OCCO3	36389940	HHNPPGPJEGHUBY-QUCCMNQESA-N	434.536	3.958	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1	102483225	AQXQAQJJBKCNJW-JBCNATCCSA-N	435.480	3.777	30	40	IHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)NCCc1ccccc1	108173958	NZIQJJPZUCUIGT-UHFFFAOYSA-N	438.553	3.503	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1C	408589841	NBRRWXBHJWDECA-VOBNTBDBSA-N	432.480	3.842	30	40	IHEB	
N#Cc1cccc(C2(NC(=O)c3cccc(C(=O)NC4(c5cccc(C#N)c5)CC4)n3)CC2)c1	512263241	HTHYJSCLCUZGKC-UHFFFAOYSA-N	447.498	3.663	30	40	IHEB	
O=S(=O)(OCCCCCCOS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1	1666419	LPOKWMAEHQYJMC-UHFFFAOYSA-N	434.482	3.636	30	40	IHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	102623813	OEZQDNVQZAFVNF-SELCWUDQSA-N	425.397	3.725	30	40	IHEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3F)ccc2O1	102735335	MHEYQQHXVLVCBM-NYSCORLISA-N	438.499	3.523	30	40	IHEB	
CCOC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)[C@@H](C#N)c1nc(C)cs1	22868765	QRQVUTRYKOPVBN-CYBMUJFWSA-N	442.522	3.955	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2ccc(Br)cc2)cc1	1439633	FUGRPPUDDSKKIK-FZKQIMNGSA-N	430.298	3.717	30	40	IHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316959	NIGPHYRLZOXEBW-OEUUXRTASA-N	428.579	3.727	30	40	IHEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(F)c1	108092766	GRDIEEUXEBIDID-UHFFFAOYSA-N	439.516	3.572	30	40	IHEB	
C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O	409045798	IBAZEWXUTLQFQM-OQLLNIDSSA-N	433.247	3.930	30	40	IHEB	
C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NCC(F)F)c2)CCOCC1	257265518	LYZGNEROWZAXQE-UHFFFAOYSA-N	442.506	3.990	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC#N	1531282434	ZBMOFYUNYNAHIP-YDZHTSKRSA-N	425.286	3.896	30	40	IHEB	
C=CCS(=O)(=O)N1CC[C@](Cc2cccc(-c3ccc(C)cc3)c2)(C(=O)N(C)C)C1	19212619	VLIJRGFZHNNWNN-XMMPIXPASA-N	426.582	3.501	30	40	IHEB	
N#Cc1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCCC2	10186993	ZJMNBSUIAUQQRZ-HNNXBMFYSA-N	435.596	3.742	30	40	IHEB	
CN(C)Cc1c(O)ccc2c1O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O	13682415	ARAWCIZIISDDMV-IDUWFGFVSA-N	432.270	3.699	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1	102517949	WFUZIACCNGJXOT-MOBKVPTQSA-N	440.515	3.988	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1	102525319	NTFLQZCYCAFLDB-MOBKVPTQSA-N	430.460	3.721	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	4786945	LNPSSBMPBPXQBP-JBYOLUDKSA-N	441.524	3.650	30	40	IHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(Cl)c(C)c2)CC1=O	33320902	FQEDVRYQBJEOMU-ROUUACIJSA-N	439.943	3.940	30	40	IHEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC	13575119	SKVKFTVEPMAMHN-LJQANCHMSA-N	432.436	3.789	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC)cc1	20171541	UVFQCUQAJYKJIH-OAQYLSRUSA-N	426.513	3.907	30	40	IHEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1	8972241	WGXJDZBMJUHQTQ-FQEVSTJZSA-N	428.448	3.893	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1	9312481	MOZFYRFSTQSUJK-QRQCRPRQSA-N	437.492	3.633	30	40	IHEB	biogenic
Oc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I	409031701	KIWLSAFRPMVLIU-PVOVUMCXSA-N	430.061	3.711	30	40	IHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)c1ccccc1	32634299	ZFHKBADKIMSTBD-PDVRKFODSA-N	441.361	3.909	30	40	IHEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	13688541	MFDUCNPMNMVYSE-UHFFFAOYSA-N	434.945	3.944	30	40	IHEB	
COc1ncc(-c2cc(OCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1F	1772820542	BQKQDMVFQZHPJZ-UHFFFAOYSA-N	428.464	3.983	30	40	IHEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CCCCC1	12421289	KTETTYIKOICDIV-UHFFFAOYSA-N	448.548	3.951	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	9187850	CZDYLJDXGCWRDW-IOGQSSPCSA-N	434.970	3.574	30	40	IHEB	
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2ccccc2c1=O	3298909	ZPOSJDBCDAFUDH-UHFFFAOYSA-N	425.510	3.679	30	40	IHEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9580518	NUYDBNSIIXYZLT-RXUIDFICSA-N	449.642	3.715	30	40	IHEB	
COc1ccc(CN2C(=O)N(Cc3ccc(C#N)cc3)c3ccccc3S2(=O)=O)cc1	10272506	TZTJRVNMFWUKEK-UHFFFAOYSA-N	433.489	3.898	30	40	IHEB	
COc1ccccc1[C@H]1Cc2c(cnc3[nH]n(-c4ccccc4)c(=O)c23)C(=O)/C1=C\N(C)C	13639728	MQUZSODHNJFRHV-AFDUHFSSSA-N	440.503	3.691	30	40	IHEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	22804654	PLIYSHLLWGTRBD-VWLOTQADSA-N	427.548	3.705	30	40	IHEB	
N#CCCN(CCC#N)Cc1c(O)c(O)c(CN(CCC#N)CCC#N)c2ccccc12	31342800	UUWDNSITWXTZIY-UHFFFAOYSA-N	430.512	3.510	30	40	IHEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)C(c2ccccc2)c2ccccc2)cc1	31380617	KLLQSDDITNNUMQ-LJQANCHMSA-N	432.545	3.549	30	40	IHEB	
COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(C#N)c4)CC3)c2cc1OC	44168035	NLFQWWLWIDMUFY-UHFFFAOYSA-N	441.491	3.850	30	40	IHEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)oc12	97968791	RIEXCVFJQOLVQC-FQEVSTJZSA-N	447.447	3.900	30	40	IHEB	
O=C1[C@@H]2C[C@@H]3[C@@H](C[C@H]2C(=O)N1O)[C@]1(Cl)C(Cl)=C(Cl)[C@]3(Cl)C1(Cl)Cl	100934377	AYXHIMBFYSLOGV-YWMKWZCESA-N	439.937	3.849	30	40	IHEB	
C=CCn1c(C)c(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21	408813003	CQRBJHZCSWYYAW-XSFVSMFZSA-N	431.517	3.976	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O	409080543	FFANKZBBTVKWRU-WJDWOHSUSA-N	442.449	3.813	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCc3ccco3)C2=O)cc1Cl	409199095	BKDZBMQDKOQQCZ-YVLHZVERSA-N	432.885	3.851	30	40	IHEB	
C#CCOc1c(Cl)cc([C@@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)cc1Cl	2179308	OJFPSMBTSAXJSN-INIZCTEOSA-N	436.291	3.860	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccc(OC)c(OC)c1	9262941	HAAVLWPRUKGYKU-UHFFFAOYSA-N	431.543	3.644	30	40	IHEB	
N#Cc1ccc(CN2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)cc1	22919242	GQSDGUIUESILBI-UHFFFAOYSA-N	441.560	3.841	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2F)nnc1[C@@H](C)NC(=O)c1ccco1	32579613	AMWPFWMZGOGQGT-CQSZACIVSA-N	443.504	3.726	30	40	IHEB	
CCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1	38140892	MNIHDRMVDLIBIY-UHFFFAOYSA-N	445.535	3.868	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c1	102879636	KOLHOUBUUJTTEL-HOGKFDNTSA-N	430.460	3.721	30	40	IHEB	
N=C(N)NS(=O)(=O)c1ccc(/N=C\c2c3ccccc3nc3cc(Cl)ccc23)cc1	104268905	BFCSPBWPDOXTDU-ROTLSHHCSA-N	437.912	3.964	30	40	IHEB	
COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)ccc1OCC(N)=O	408908578	AOBSBZTVPWJTDC-GYOQDEGTSA-N	439.537	3.880	30	40	IHEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1	1386742	IEEUZSVOEVZJAU-NJDAHSKKSA-N	448.450	3.823	30	40	IHEB	
COc1cccc(/C=N/n2c(=O)cn[nH]c2=S)c1OCc1ccc(Br)cc1	1789197	JGQKBUKZMHLAFV-ZVBGSRNCSA-N	447.314	3.533	30	40	IHEB	
CCOc1ccc(/C=N/n2c(N)c(C(=O)N[C@H](C)CC)c3nc4ccccc4nc32)cc1	2396104	WWDPJANONPENSS-NXYZXBHKSA-N	430.512	3.976	30	40	IHEB	
O=C1N/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1ccc(Br)cc1	9059452	YXYBBKUWTBLQPW-GDXCHIGESA-N	433.287	3.522	30	40	IHEB	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)c(Br)cc1O	15931958	KWMPPPHUFKOADI-CHHVJCJISA-N	449.282	3.753	30	40	IHEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1	22804837	NASHWGWARZZNKZ-UHFFFAOYSA-N	438.531	3.546	30	40	IHEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(C)C)c1	32507971	XYKCPPUWHCKSGQ-KDAGDKNYSA-N	442.606	3.963	30	40	IHEB	
CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cc(F)ccc1F	48262939	XZDRWZGSRKFBCX-USCONSEESA-N	428.435	3.745	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102873205	IWCPHKJAEMSZSJ-HOGKFDNTSA-N	448.450	3.860	30	40	IHEB	
CN(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1	3434062	CDEHYWLHAXWQOE-UHFFFAOYSA-N	426.929	3.562	30	40	IHEB	
C/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1CCc1c[nH]c2ccc(OC)cc12	8771341	NNWCDPOUTPKWAD-TWMRLEJJSA-N	436.537	3.678	30	40	IHEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4cccc(O)c4)nn32)cc(OC)c1OC	9731735	CDOXIKNPTUTKOK-NRFANRHFSA-N	448.479	3.699	30	40	IHEB	
COC(CN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1ccccc1)OC	18118928	SNGDPVPSJZXDKU-FNWSHLARSA-N	427.526	3.574	30	40	IHEB	
CCCCn1/c(=N\C(=O)c2ccc(C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101084192	GGTIKVPXSLVGDZ-SLMZUGIISA-N	425.492	3.679	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	408918333	JHZJNWWMBZFCGW-XCFNILFGSA-N	431.448	3.705	30	40	IHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1O	409343011	HEMIEWMVNITQJB-UHFFFAOYSA-N	438.665	3.505	30	40	IHEB	
N#C[C@]1([C@@H]2CC(=O)N(c3ccccc3[N+](=O)[O-])C2=O)CCCc2cc3c(nc21)CCCC3	585152448	FXQIMPSDJGMJQX-OSPHWJPCSA-N	430.464	3.546	30	40	IHEB	
C/C(=N\Nc1nc(Nc2ccc(C)cc2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1	8872822	WQAFPPFJRDCNKT-JVWAILMASA-N	448.487	3.505	30	40	IHEB	
CC1=C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])CC1	9612902	JPWGHZYDKKABAM-MOSHPQCFSA-N	430.442	3.602	30	40	IHEB	
C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)cc1OCC	12111589	YXDMJWRYQWFVJL-QFIPXVFZSA-N	435.476	3.602	30	40	IHEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)ccc1Cl	101021065	QTNNZWDVTWFJTO-IJTGBYNBSA-N	438.867	3.918	30	40	IHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)c1	101313383	FYBIKRFOIDAECY-MOBKVPTQSA-N	438.499	3.764	30	40	IHEB	
CCCCCn1/c(=N\C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3ccccc3nc21	104351396	ZNZDAOKIDLJQQZ-AXKRELEUSA-N	437.503	3.852	30	40	IHEB	
CCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1OC	408710056	NEEUNRBQMHVMBD-UHFFFAOYSA-N	425.529	3.650	30	40	IHEB	
C=CCOc1c(Br)cc(/C=C\c2nc(O)nc(O)c2[N+](=O)[O-])cc1OCC	409317080	NWUZCRMMJHUPHW-WAYWQWQTSA-N	438.234	3.692	30	40	IHEB	
C#C[C@@H](NC(=O)[C@H](NC(C)=O)c1cccc(Br)c1)c1ccc(Cl)cc1F	1597003449	SUXCLCQJXGNUTB-QZTJIDSGSA-N	437.696	3.910	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC	1477120	JLICEOPSGUJLDU-NRFANRHFSA-N	434.448	3.860	30	40	IHEB	
CSc1cc(Cl)c(C)cc1S(=O)(=O)/N=C(\O)NNc1cnc2ccccc2n1	1857845	WKNBQMJYENHDOP-UHFFFAOYSA-N	437.934	3.533	30	40	IHEB	
C#C[C@@]1(OC(C)=O)CC[C@@H]2[C@H]3CCc4cc(OC(C)=O)ccc4[C@H]3[C@H](OC(C)=O)C[C@]21C	6074023	IRONMSIMOFXUGZ-KNWPELBISA-N	438.520	3.945	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)Cc3ccc(C)cc3C)nnc12	8711038	QHYRCZSOAUIYKQ-UHFFFAOYSA-N	447.564	3.598	30	40	IHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1	8825873	YPOSKIQSLGFLKV-QHCPKHFHSA-N	439.519	3.773	30	40	IHEB	
CC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O	9052023	DCGMANVPULSQRT-FXBPXSCXSA-N	431.238	3.900	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2	9454621	WRLHVRHXCQBMFV-QFIPXVFZSA-N	431.444	3.872	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1C	17124273	JLCAUULEIKSYLN-JOCHJYFZSA-N	430.460	3.883	30	40	IHEB	
CCOC(=O)C1=C(C)N/C(=N/C#N)N[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1	35386017	QPFZWZKBCXXTPA-JOCHJYFZSA-N	434.496	3.572	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	100231404	SNWXRRXECORCIY-WBMBPUBGSA-N	437.839	3.895	30	40	IHEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1	100914877	IEEUZSVOEVZJAU-HBMCJLEFSA-N	448.450	3.823	30	40	IHEB	
C=CCOC(=O)[C@H]1[C@H](C(=O)O)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl	102846722	FIVWWYSCGLNNRD-CRDJSWOESA-N	428.910	3.878	30	40	IHEB	
O=C1C(=O)N(c2ccc(C(=O)O)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102885061	PQCCELDMZMMHEU-YDJIHCHBSA-N	444.399	3.919	30	40	IHEB	
C=CCN(c1ccc(I)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225001636	NOBFANGLQZEKRA-UHFFFAOYSA-N	444.250	3.581	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC	408805764	HLXBYANMQXLKMT-LFIBNONCSA-N	426.856	3.970	30	40	IHEB	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccccc1-2	2113576	VDIRCMXIKLTFKA-NRFANRHFSA-N	434.477	3.990	30	40	IHEB	
Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1	8836214	ZPSNCVBAVDRDTQ-IPPBACCNSA-N	439.454	3.513	30	40	IHEB	
Cc1ccccc1OCc1n[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1	8850226	ZZOQHUKHSMUCOY-UHFFFAOYSA-N	425.539	3.845	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	8974757	SABREFGEHVBTCU-HJBZLIQNSA-N	428.526	3.537	30	40	IHEB	
CCCn1/c(=N/C(=O)c2ccc(C)c(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222993	ZQLKKNQQBHPPCC-XAYXJRQQSA-N	425.492	3.597	30	40	IHEB	
COC(=O)C(C(=O)CSc1nnc(C)n1C1CCCCC1)=C1Nc2ccccc2N1	9283887	QNYQYTMEQINYRH-UHFFFAOYSA-N	427.530	3.675	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3F)ccc2O1	9312894	IZMLMGSOXFHLBE-QRQCRPRQSA-N	438.499	3.679	30	40	IHEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1	12418705	OJXPEUYRFPQSPN-NYYWCZLTSA-N	432.455	3.827	30	40	IHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCO)cc1	16737192	VBGSMGVWGFZEBV-QFIPXVFZSA-N	437.492	3.611	30	40	IHEB	
CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(OC)cc3)cc2)s1	6075718	QCXRLAJFDWFHFQ-OUKQBFOZSA-N	444.538	3.718	30	40	IHEB	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(C)cc1	6155979	RKESRCWCHIRRQB-RBBKRZOGSA-N	427.522	3.686	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1	6382186	VQJAXHIZWZMKKU-OAQYLSRUSA-N	425.481	3.627	30	40	IHEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(OC(C)C)cc1	12323155	RYEFSGQHKKEJGU-JOCHJYFZSA-N	446.507	3.987	30	40	IHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C3/C[C@H]4CC=C[C@H]34)c([N+](=O)[O-])c2)cc1	35404873	YAALJAKYHXVUNJ-NKXRJVMPSA-N	428.470	3.768	30	40	IHEB	
COc1ccccc1-c1nnc(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)n1N	96445818	UFDYNDRMZODCAP-DEDYPNTBSA-N	435.553	3.640	30	40	IHEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCO)cc1	102596995	WWOUTGMVLVPUNP-LFVOPCPISA-N	444.325	3.987	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)[C@@H]1C[C@H]31	226668847	JEVSHMCMAQZPOA-CAOKERRISA-N	443.459	3.561	30	40	IHEB	
C#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O	409082198	RONKTFZUBRQSNZ-FBKCMUNRSA-N	438.368	3.841	30	40	IHEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OCC)c1	2055296	LCQXWJPOHCUGJR-JOCHJYFZSA-N	443.540	3.975	30	40	IHEB	
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)C1=O	9789297	QATBYIQSTQRJNG-GOSISDBHSA-N	436.283	3.951	30	40	IHEB	
C=CCn1c(=S)[nH]c2cc(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)ccc2c1=O	10656470	XAIQGBVADCFJEL-IBGZPJMESA-N	449.511	3.637	30	40	IHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102514241	PLEVEPWFKMBMJS-MOBKVPTQSA-N	440.515	3.988	30	40	IHEB	
COCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)[nH]c(=O)c1C#N	107803116	GCEKUXVJIUSJGH-QPJJXVBHSA-N	436.380	3.948	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	249887241	ASUQAKUCTAUJDM-ZQMGNAPOSA-N	437.839	3.895	30	40	IHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	794962	FGHUOVBAQWCKLF-DYESRHJHSA-N	441.455	3.600	30	40	IHEB	
COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CN1C(=O)c2ccccc2C1=O	2213199	PIHOFKALEPNKAS-AFUMVMLFSA-N	444.516	3.812	30	40	IHEB	
C=CCn1c(SCC(=O)NC(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1F	2622892	AKNNIWGYXHDIQY-UHFFFAOYSA-N	430.892	3.972	30	40	IHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1OC	9045879	ODBLUHZDBNWKBA-YDJIHCHBSA-N	444.553	3.529	30	40	IHEB	
CCOC(=O)c1sc(N/N=C2/C(=O)N(c3ccccc3)N=C2C)c(C(=O)OCC)c1C	12625458	SPIFMLCZIUMZCL-CJLVFECKSA-N	442.497	3.601	30	40	IHEB	
COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O	13880895	SAFOJKMWXHIUDH-VHNKUFQNSA-N	430.457	3.920	30	40	IHEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3)oc12	20219818	LBGVZAGWGQJRFC-NRFANRHFSA-N	434.492	3.971	30	40	IHEB	
COc1ccc(OC)c(-c2cs/c(=N\C(C)C)n2/N=C2/C(=O)N(C)c3ccccc32)c1	32704578	QWWMWFAPRTWRCR-DTBUVSFGSA-N	436.537	3.772	30	40	IHEB	
Cc1ccc(OCCN(C)C(=O)[C@@H](Cc2ccccc2)N/C=C/C(=O)C(F)(F)F)cc1	32788866	QSFJTORKRWTFEH-DRUFCSCSSA-N	434.458	3.678	30	40	IHEB	
CC1CCC(N(CC(=O)Nc2cccc(C#N)c2)CC(=O)Nc2cccc(C#N)c2)CC1	32907253	PMOWCJBVHGJSGG-UHFFFAOYSA-N	429.524	3.888	30	40	IHEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1	102530041	GYNGMBPKSLONPG-JBCNATCCSA-N	426.488	3.598	30	40	IHEB	
CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1	102787625	OAMJMGHWCMJCCW-DARPEHSRSA-N	429.542	3.640	30	40	IHEB	
CCCCCn1/c(=N/C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3ccccc3nc21	9222960	OZBMHZZEFYZMJJ-XHLNEMQHSA-N	447.445	3.730	30	40	IHEB	
COc1ccc(NC(=S)/N=C(\Nc2ccc(Br)cc2)N2CCOCC2)cc1	9722489	GHKUSBAPTZTABI-UHFFFAOYSA-N	449.374	3.955	30	40	IHEB	
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(SC)cc1)C1=C(C[C@@H](C)CC1=O)N2	14165151	KCGDAALMEJVRFC-ZMZPIMSZSA-N	430.555	3.533	30	40	IHEB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(/N=C(\O)c2ccccc2Cl)s1	20486280	GPGHZRXLXFLYIS-LLVKDONJSA-N	434.930	3.968	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102798600	ZMTGUQQHDSLYMQ-NHFXJNLRSA-N	434.404	3.818	30	40	IHEB	
Cc1ccc(C)c(N=c2nc(N/N=C/c3ccc(Cl)cc3)[nH]c(N3CCOCC3)n2)c1	408718459	PJNANRZIYGLVJC-ZVHZXABRSA-N	437.935	3.590	30	40	IHEB	
CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(Br)cc2)cc1	1245666	KXXCNAKGHJBTIC-GOSISDBHSA-N	429.270	3.897	30	40	IHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)s1	8838070	HCKFGPOWFAZIDP-KRWDZBQOSA-N	433.961	3.943	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](C)NC(=O)c1ccccc1	9328290	RLAOBTHCKJWXSP-INIZCTEOSA-N	431.521	3.802	30	40	IHEB	
CC(C)c1ccc(N2/C(=N/C(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9579547	AJLHCNBSZDEUJU-MYLWSRITSA-N	434.608	3.716	30	40	IHEB	
Cc1c(C#N)c(NC(=O)COC(=O)COc2ccc(Cl)cc2)n(Cc2ccco2)c1C	12931620	RKGQNNDZVZWETM-UHFFFAOYSA-N	441.871	3.832	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1Cl	17145963	VWIXGHRUCAKUCY-FQEVSTJZSA-N	428.916	3.797	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cc[nH]n2)C1	19015768	OSFDBQPEKNMBQL-SANMLTNESA-N	428.536	3.844	30	40	IHEB	
CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccc(C#N)cc1OCC	19181748	LKMOFRVAONERMG-UHFFFAOYSA-N	426.498	3.886	30	40	IHEB	
C=CCn1c(NNC(=S)Nc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3	57505500	ZVFNFVJOVOOSHJ-UHFFFAOYSA-N	441.582	3.845	30	40	IHEB	
CCOc1ccc(Oc2c(/C=N\Nc3nc(=O)c(C)n[nH]3)c(C)nn2-c2ccccc2)cc1	96695682	ZCEACGBXENLZIY-OYKKKHCWSA-N	445.483	3.604	30	40	IHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@H]4C3=O)o2)cc1	222249869	XJZVAJBZILSCMI-DYJLZLMXSA-N	430.460	3.510	30	40	IHEB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1	226083539	RATHUAJHVLEOPX-UHFFFAOYSA-N	435.505	3.879	30	40	IHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	409339611	XBFOSIWUAGNUJX-UHFFFAOYSA-N	439.497	3.991	30	40	IHEB	
C=C[C@@]1(COCc2ccccc2)O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OCc1ccccc1	725343302	ASKJAQWLLAHJKD-NDBXHCKUSA-N	440.492	3.565	30	40	IHEB	
N#CCOc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	1531385019	RIRLMBSGUGTOKD-MFKUBSTISA-N	425.404	3.756	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1	2137148	WTOUUQDQLGXNTF-XNTDXEJSSA-N	441.578	3.576	30	40	IHEB	
CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)cc1	12861244	HXCSXCLVGBBYGW-UHFFFAOYSA-N	429.542	3.979	30	40	IHEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1	13691542	VTYCULBPKQSXLV-HXUWFJFHSA-N	435.867	3.917	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	20024798	IUEUZUJGZDDVPK-HXUWFJFHSA-N	428.916	3.879	30	40	IHEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2sc3ccccc3c2Cl)CC1	31295162	TZLGTEPPYKFLDB-UHFFFAOYSA-N	431.970	3.933	30	40	IHEB	
N#Cc1cnn(-c2ccccc2)c1NC(=O)COC(=O)CCC(=O)c1ccc(Cl)s1	58159222	GQXXZXHPEHGNLB-UHFFFAOYSA-N	442.884	3.604	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1	102369308	JMGIYKIAUKBQGY-HOGKFDNTSA-N	429.476	3.886	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102859314	VBNYJKFHUWYZQR-HOGKFDNTSA-N	430.460	3.721	30	40	IHEB	
N#C/N=C(/Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	113481042	AVZFUYQNJOTLLJ-OAHLLOKOSA-N	429.299	3.763	30	40	IHEB	
COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccc(CC#N)cc3)c2)cc1	224281262	GIHJRRFWERSWTH-UHFFFAOYSA-N	435.505	3.839	30	40	IHEB	
C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1	224879832	VWARSKPMSLBFCP-UHFFFAOYSA-N	440.315	3.626	30	40	IHEB	
CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/n1cnc2sc3c(c2c1=O)CCCC3	409001643	PVMPDOAUIBAGQW-FSJBWODESA-N	425.514	3.973	30	40	IHEB	
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2298069	XVVMSUZGZVPJMW-FQEVSTJZSA-N	446.530	3.619	30	40	IHEB	
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)C1=O	3398885	XFUSMQHBVJMOMD-WASGLIHHSA-N	438.774	3.651	30	40	IHEB	
COc1cc(/C=N/NC(=S)NC(C)C)ccc1OCC(=O)Nc1c(C)cc(C)cc1C	8690583	BUFNFIBEDSOZAM-WYMPLXKRSA-N	442.585	3.844	30	40	IHEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccccn1	9097232	KMFBLKGXHJOFLP-HYARGMPZSA-N	441.469	3.635	30	40	IHEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccccc2OCCOc2ccccc2)n1	9635069	QJBRSHSLIVEJEQ-LJQANCHMSA-N	436.489	3.943	30	40	IHEB	
COc1cc(C(=O)/C=C/c2cc(Br)c(O)c(OC)c2)ccc1OCC(=O)O	13350521	BJFLTVQCJRXYFY-HWKANZROSA-N	437.242	3.531	30	40	IHEB	
C#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O	15012754	JSCIEAHPUXZGSX-UNOMPAQXSA-N	440.452	3.521	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl	17123491	HNHACOBFDYIYEL-IBGZPJMESA-N	432.904	3.780	30	40	IHEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2F)c([N+](=O)[O-])c1	33682525	FCPAMBAOCUIXCM-LPYMAVHISA-N	444.444	3.989	30	40	IHEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(C(C)C)cc1	102737343	ZCCOKSUVKJWFQI-HOGKFDNTSA-N	438.572	3.534	30	40	IHEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(CC)cc1	409331536	OLTWNKPCRJPZGH-UHFFFAOYSA-N	449.580	3.996	30	40	IHEB	
CCOc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc(C#N)c(C#N)nc32)cc1	937435	UXWOMKPKYYOBMW-UHFFFAOYSA-N	434.463	3.698	30	40	IHEB	
CCCCCCCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	8386810	AOMGBDDMCPTPBB-UHFFFAOYSA-N	443.573	3.515	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1OC	9357684	ACSBJXPLBWVWAZ-QFIPXVFZSA-N	439.508	3.955	30	40	IHEB	
COC(CN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1ccccc1)OC	17242648	SNGDPVPSJZXDKU-LWVPEANGSA-N	427.526	3.574	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1	19972583	WNQIJSDKGNLSOM-JOCHJYFZSA-N	438.524	3.542	30	40	IHEB	
C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N(CCC#N)Cc2ccco2)o1	24828243	GJSGWKRYAYAMGL-AWEZNQCLSA-N	430.461	3.976	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(C)o2)nc1C	102697616	GWXMCDNACKKWGB-SXWSKBOKSA-N	444.490	3.827	30	40	IHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccnc1	102741828	NPTMFFIXRPGRFD-UYTDBDHRSA-N	442.884	3.530	30	40	IHEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCC#N	106709670	GATXZLSDNLIWBC-UYRXBGFRSA-N	437.477	3.663	30	40	IHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC	409407408	TZPMAGCDURXANZ-UHFFFAOYSA-N	430.420	3.871	30	40	IHEB	
C=CCN(C(=O)COC(=O)c1c(C)nsc1NC)c1nc(-c2ccccc2)cs1	8935643	RMRLECNAEQQSKT-UHFFFAOYSA-N	428.539	3.993	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	9428151	QTIFNOMQSVWRPI-LJQANCHMSA-N	449.375	3.875	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	9487862	LRVLCCZCUUZEFC-XCJAOTHZSA-N	434.970	3.574	30	40	IHEB	
O=C1/C(=C/c2ccc(Br)cc2)Oc2cc(OC(=O)N3CCOCC3)ccc21	11869393	UNSPNEMKDHXKOH-WQRHYEAKSA-N	430.254	3.896	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3)ccc2O1	15934794	GZKWNXNTDIWVOX-SBUREZEXSA-N	443.503	3.875	30	40	IHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1	19949002	QGBFRYXCKFYGNE-LJQANCHMSA-N	443.341	3.979	30	40	IHEB	
N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1	38653240	HCPNZQLUUXTAIX-UHFFFAOYSA-N	432.455	3.872	30	40	IHEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12	2265310	PHDPVSXZOYNNIS-NXYZXBHKSA-N	429.528	3.643	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1	9271624	JBWFXDGNXRYDOV-MRJHHRETSA-N	440.927	3.888	30	40	IHEB	
O=C1/C(=N\NS(=O)(=O)c2ccccc2)c2ccccc2N1Cc1ccccc1Cl	12549388	YUIJKMZACRTKRI-ATJXCDBQSA-N	425.897	3.569	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20262950	DOBYHARDVNLNPH-JOCHJYFZSA-N	438.524	3.542	30	40	IHEB	
Cc1ccc(/N=C(\N)NC2=N[C@H](CC(=O)Nc3cc(Cl)ccc3Cl)C(O)=N2)cc1	22607501	YDEIECALJSWUAE-OAHLLOKOSA-N	433.299	3.561	30	40	IHEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(Cc2ccc(C#N)cc2)CC1	22928765	RCUDDVXUFUJLTK-GOSISDBHSA-N	447.608	3.905	30	40	IHEB	
Cc1[nH]c(SCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nc1Cc1ccccc1	23990018	UARFFPHPEQQNJO-UHFFFAOYSA-N	445.592	3.617	30	40	IHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)cc1	170138037	XWNIBUHVELGNHB-FQEVSTJZSA-N	440.452	3.694	30	40	IHEB	
O=S(=O)(NCc1ccc(/C=N/NC(=S)Nc2ccccc2)o1)c1ccc(Cl)cc1	217039975	VVPMHDCRFJWADK-CIAFOILYSA-N	448.957	3.732	30	40	IHEB	
N#Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1	222543503	UPCPSSDQHYULDX-AWEZNQCLSA-N	438.336	3.904	30	40	IHEB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(CC#N)cc1)c1cccc(C(F)(F)F)c1	222625187	QXPVAUYAXGICKM-UHFFFAOYSA-N	439.459	3.956	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1	408616088	VRJKPHKIDHMCMM-AWEZNQCLSA-N	431.414	3.613	30	40	IHEB	
CC(=O)Nc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(Cl)ccc3C#N)n2)cc1	408639485	XVZXJZREQKNILN-UHFFFAOYSA-N	426.889	3.686	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc(F)cc1	6445147	ZNPOPZGYXXFWDN-OAQYLSRUSA-N	432.407	3.728	30	40	IHEB	
N#Cc1c(NC(=O)CCN2CCN(C(=O)c3ccccc3)CC2)sc2c1CCCCC2	13148530	AYCHASHFNNKTGN-UHFFFAOYSA-N	436.581	3.675	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	100229339	HRXVNXHYKQYBQN-WBMBPUBGSA-N	437.839	3.895	30	40	IHEB	
CCn1ncc(-c2ccnc3cc(C(=O)Nc4sc5c(c4C#N)CCCC5)nn23)c1C	2798447	QOEQHSXFYPSVKF-UHFFFAOYSA-N	431.525	3.985	30	40	IHEB	
C=CCn1c(SCC(=O)NCc2cc(C)c(O)c(C)c2)nc2sc(CC)cc2c1=O	3446627	VYNNOEDUMWCVSY-UHFFFAOYSA-N	443.594	3.937	30	40	IHEB	
CCOC(=O)/C(=C(C)\N=C/c1ccccc1[N+](=O)[O-])[C@H](NN=O)c1ccccc1[N+](=O)[O-]	5518801	BGJSGVFLJCBIIF-IHZOXKRASA-N	441.400	3.771	30	40	IHEB	
COc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2	13568627	DXDOUAXFBQHRBU-WMLDXEAASA-N	437.492	3.725	30	40	IHEB	
C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1sccc1C#N	16862379	NCNBTMUYFQLMPA-ZDUSSCGKSA-N	445.928	3.696	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)o1	20149910	GXYLUWPAEGGKSI-QFIPXVFZSA-N	448.523	3.612	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)o1	20191091	ZSYYDOZJRGYQEH-OAQYLSRUSA-N	426.513	3.907	30	40	IHEB	
COCC1CCN(c2c(S(=O)(=O)c3cccc(C#N)c3)cnc3cc(F)ccc23)CC1	71775301	SXZKGLOBELQUKO-UHFFFAOYSA-N	439.512	3.941	30	40	IHEB	
CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1C	408588875	KIAAKNLLNDBRPU-KVWYNHDISA-N	445.519	3.802	30	40	IHEB	
CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409307360	SMYXHYWWOOIZPQ-UHFFFAOYSA-N	431.246	3.657	30	40	IHEB	
N#Cc1ccc2c(c1)CCC[C@@H]2N1C(=O)N[C@H](Cc2ccc(OC(F)(F)F)cc2)C1=O	1615613764	YAQCWNRICYLPPI-MOPGFXCFSA-N	429.398	3.997	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc(Br)c1	8919753	ZBJZNKVAXYJLHJ-LFVOPCPISA-N	443.341	3.823	30	40	IHEB	
CC(C)c1nc(N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)c(C#N)c2c1CCC2	9130629	HYMJCJLMTQMDPK-UHFFFAOYSA-N	437.975	3.979	30	40	IHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1	9272791	ODESYRIDZNROLN-JOCHJYFZSA-N	437.492	3.875	30	40	IHEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ncnn32)c(OC)c1OC	9450644	ACJHDSRBMKRDNF-QVKFZJNVSA-N	432.480	3.720	30	40	IHEB	
O=C1CCCC2=C1[C@@H](c1ccccc1F)CC(=O)N2Nc1cc(=O)[nH]nc1-c1ccccc1	12376905	JBBLDGPIXLOZRU-QGZVFWFLSA-N	444.466	3.926	30	40	IHEB	
COc1cc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)ccc1O	13059421	BYLDLPGWHIMRGT-FATZIPQQSA-N	433.508	3.957	30	40	IHEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SC)nc(=O)c32)cc1OC	17242276	CONXEQMKKDQRLS-INIZCTEOSA-N	427.526	3.710	30	40	IHEB	
C=CCn1c(SCc2coc(-c3ccc(C)cc3)n2)nnc1[C@H]1CCS(=O)(=O)C1	25488087	MJLOLZLPUYBDOP-INIZCTEOSA-N	430.555	3.622	30	40	IHEB	
CC1=C[C@@H](CNC(=O)c2cnccn2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	30882020	YIGGUHQVAQTLIW-VABKMULXSA-N	445.567	3.639	30	40	IHEB	biogenic,in-vitro
CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CCn1cnc2sccc2c1=O	32878886	LARXOOMEBYNLNF-XDOYNYLZSA-N	426.567	3.758	30	40	IHEB	
N#Cc1c(COC(=O)[C@@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)cn2ccccc12	32922177	ZKQQLMNTZBZEHG-QGZVFWFLSA-N	443.381	3.806	30	40	IHEB	
COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cc1OC	38653625	QGQLWLOQHKUKPQ-UHFFFAOYSA-N	448.498	3.796	30	40	IHEB	
CN(C)/C=C1\C(=O)c2cnc3[nH]n(-c4ccccc4)c(=O)c3c2C[C@@H]1c1ccc(F)cc1	54672173	OBWBZVMFAPHOBX-MKYLKIGJSA-N	428.467	3.821	30	40	IHEB	
Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)CC2)cc1C	82051409	SIYYOCXGINPJHS-OHUMUTJISA-N	438.612	3.952	30	40	IHEB	biogenic
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(F)cc3)o2)cc1	408779087	QTRDHCDJPIZALD-DHRITJCHSA-N	437.427	3.601	30	40	IHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OC(C)C	409405205	NHQUIJCFSPXEAZ-BIPCEHGGSA-N	447.329	3.776	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)[C@]2(NC(=O)c1ccncc1)C(F)(F)F	9306124	NUOQKDZDKFSTSA-QFIPXVFZSA-N	443.425	3.803	30	40	IHEB	
COc1cc(Br)cc(/C=N/c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1O	9507644	QVPBXOYBJQSGJF-DJKKODMXSA-N	447.738	3.818	30	40	IHEB	
C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1)c1ccccc1	12914749	RQSJIWYXVPJJHB-UHFFFAOYSA-N	428.554	3.705	30	40	IHEB	
Cc1ccc([C@@H](NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2)cc1C	13012623	AWXPDVMMAPYHRU-VWLOTQADSA-N	447.560	3.701	30	40	IHEB	
C[C@H](Oc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(C#N)cc1	14359080	NCPVYTLKBVIBBH-HNNXBMFYSA-N	441.534	3.851	30	40	IHEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1Cc1ccco1	16807344	LAAISLTYMUATIH-JOCHJYFZSA-N	447.443	3.838	30	40	IHEB	
C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2ccc(OC)c(OC)c2)=N1	57401464	NLMDQDUFZIABSP-UHFFFAOYSA-N	440.525	3.626	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1	169693468	JJODYIVJJCBWJV-FKFGOPAYSA-N	425.525	3.950	30	40	IHEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)cc1	408589273	LDKBHLHDILOKLO-KVWYNHDISA-N	445.519	3.802	30	40	IHEB	
C=CCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	1888994480	JNBRGRJWPCEDAU-MEUDGBQDSA-N	447.660	3.666	30	40	IHEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1	1016929	QYYFJCSVYHKMBF-CEMLEFRQSA-N	444.487	3.992	30	40	IHEB	
C[C@H]1OC[C@H]2O[C@@H](C)O[C@@H](C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)[C@@H]2O1	5664950	NUIBXLWXNAKBGU-BPYSTMSYSA-N	446.540	3.811	30	40	IHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1ccc(Cl)cc1Cl	9302993	BYJVCJOWZCJPST-FXGXAGHBSA-N	441.361	3.909	30	40	IHEB	
C=CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(F)cc1	9464758	AJFCAQOPIASBBM-FQEVSTJZSA-N	438.528	3.962	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccnc1	20219842	FGKXFWRQHNRIAC-OAQYLSRUSA-N	449.507	3.757	30	40	IHEB	
C=CCN(c1ccc(C(=O)Nc2ccc(C(=O)OCC)c(Cl)c2)cc1)S(C)(=O)=O	20457450	FCESNGAEXGYCOT-UHFFFAOYSA-N	436.917	3.721	30	40	IHEB	
CCOC(=O)c1sc(NC(=O)CCc2nc(-c3ccccc3OC)no2)c(C#N)c1C	21029224	HEEHMPXOKPCHLS-UHFFFAOYSA-N	440.481	3.735	30	40	IHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1	40134686	QQKPQMIGSJEHME-FXBPSFAMSA-N	436.331	3.514	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1	224253314	OREGKVBTPIKXCM-UHFFFAOYSA-N	449.532	3.680	30	40	IHEB	
COCc1cc(C)nc(N/N=C/c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)c1C#N	409007016	MFNCPIPDHFNTBY-YSURURNPSA-N	434.408	3.511	30	40	IHEB	
O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccccc1Cl	3183554	SWXAKAVJSVZYDA-UHFFFAOYSA-O	446.861	3.798	30	40	IHEB	
N#CCCN(C(=O)CSc1ncc(C(=O)O)n1-c1ccc(F)cc1)c1ccccc1F	3325213	VDSBHYXBUKTEOJ-UHFFFAOYSA-N	442.447	3.888	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(OCC)c2)C(=O)NC1=S	9260149	HKFPDMWXDVWUAD-SFQUDFHCSA-N	440.496	3.616	30	40	IHEB	
C=CCOc1ccc(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)cc1	12802864	DXXNRJZCNZGVNK-HXUWFJFHSA-N	447.457	3.990	30	40	IHEB	
CCOC(=O)Cc1csc(NC(=O)CSc2nc3ccc(CC)cc3cc2C#N)n1	13503473	KSVWYNOOAVGWCL-UHFFFAOYSA-N	440.550	3.962	30	40	IHEB	
N#Cc1ccc(COC(=O)c2cc(O)c(C(=O)OCc3ccc(C#N)cc3)cc2O)cc1	19075662	QACZJIYWTBYVRT-UHFFFAOYSA-N	428.400	3.555	30	40	IHEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	23816317	WXPFHOWQONZYNK-CYBMUJFWSA-N	437.853	3.775	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(O)c2)cc1Cl	102714104	ZDTNNXVZXVNWJR-WOOAAIBNSA-N	440.839	3.977	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(Br)cc1	102882777	UMNGNYXVLCKOIS-GROYHEBESA-N	434.286	3.809	30	40	IHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OCC)c(OC)cc2C)S1	409081247	PFAJKEIFCUYBHG-ATVHPVEESA-N	433.526	3.750	30	40	IHEB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O	409229151	KKKWWFKSEGQQLM-FYJGNVAPSA-N	440.459	3.912	30	40	IHEB	
C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CCCCC1	8942730	OROMUNGOHNZHTB-UHFFFAOYSA-N	443.529	3.681	30	40	IHEB	
N#Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1Cl	9244407	RWGFUWOYIJKDMZ-UHFFFAOYSA-N	439.871	3.529	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@H]3c2ccc([N+](=O)[O-])cc2)cc1	9427282	XIBJCBREHOKPGN-ZHRRBRCNSA-N	431.452	3.919	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)c1	102484049	ZGWJSHMZTUDSID-HOGKFDNTSA-N	431.492	3.712	30	40	IHEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(O)c3)ccc2O1	102679035	NIOJASFNNPBCKZ-NMSSPVSYSA-N	442.471	3.733	30	40	IHEB	
O=C(CO/N=C/c1ccc(OCc2ccccc2)cc1)N1CCN(c2ccccc2)CC1	9662313	QVZOJNXXFXOGLP-ZXVVBBHZSA-N	429.520	3.965	30	40	IHEB	
Cc1ccc(C)c(OCCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c1	15904615	XSOLTXOBGUWARN-UHFFFAOYSA-N	443.569	3.962	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	15952670	OEZWAYHNCIMUPY-JOCHJYFZSA-N	446.459	3.890	30	40	IHEB	
CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)NC)c(Cl)c2)C2=C1CCCC2=O	16681482	NSJLBOJSQMSQJH-UHFFFAOYSA-N	442.943	3.898	30	40	IHEB	
COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1)OC	66088843	ILAPZEZXVVOHLY-SFHVURJKSA-N	446.297	3.646	30	40	IHEB	
CCCCCCCCOC[C@@H](O)CNCCNC[C@@H](O)COCCCCCCCC	104060134	WAGUBPYJMQFXDY-PSWAGMNNSA-N	432.690	3.642	30	40	IHEB	
CCOc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1C(C)C	9222267	CTUNWHRHPSUIFO-XAYXJRQQSA-N	441.491	3.550	30	40	IHEB	
CC(=O)N1C(=O)/C(=C2\S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)c2ccccc21	12436881	ZCFGAFLINQREPD-NXVVXOECSA-N	431.395	3.860	30	40	IHEB	
CCc1ccccc1O[C@@H]1C(=O)N(CC(C)(C)N2CCOCC2)[C@H]1c1ccc(C#N)cc1	48235813	NBNPIRVBEMRIHP-ZEQRLZLVSA-N	433.552	3.562	30	40	IHEB	
C#Cc1cccc(NC(=O)CN(C)C(=O)CSc2nccn2-c2cc(C)ccc2C)c1	72271188	JAXMELAAZHIHTI-UHFFFAOYSA-N	432.549	3.660	30	40	IHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)c(OC)c1	102520717	KVYUWXAWZNKMCJ-WOOAAIBNSA-N	426.425	3.531	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl	102859604	UZGOLSBRYAQZNR-WOOAAIBNSA-N	432.904	3.623	30	40	IHEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC	409231221	IORYIIKKERYXTI-MHWRWJLKSA-N	440.315	3.543	30	40	IHEB	
CCCC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O	6300554	UFXSHRWWXSYDKO-VZMFNRANSA-N	445.566	3.874	30	40	IHEB	
O=C(O)COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1	8695536	DHHBQBNKDFUENU-BUVRLJJBSA-N	447.499	3.515	30	40	IHEB	
COc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N(C)Cc1ccccc1	9223982	MBIBFBOWSASCTL-UHFFFAOYSA-N	435.505	3.640	30	40	IHEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(C)cc4)nc3C#N)CC2)cc1OC	12418257	DUXZOOILUKSLGD-UHFFFAOYSA-N	432.480	3.501	30	40	IHEB	
O=C(C[C@@H]1S/C(=N\N=C2/CCCc3ccccc32)N=C1O)Nc1ccc(C(=O)O)cc1	12466887	BFFFNDZZNQBJEN-WLXKGNRNSA-N	436.493	3.882	30	40	IHEB	
C[C@@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1N)C(=O)Nc1ccc(C#N)cc1	13113146	NFLAABQWQRFLSL-SNVBAGLBSA-N	433.324	3.957	30	40	IHEB	
CCc1ccc(S(=O)(=O)Nc2ccccc2/C(=N/NC(N)=S)c2ccccc2)cc1	19681046	RYWGWVXLBGXCHV-DARPEHSRSA-N	438.578	3.635	30	40	IHEB	
N#CCCn1cc(/C=C/C(=O)N2CCN(CCOc3ccccc3)CC2)c2ccccc21	23864841	ATVSUGFQYSWRLW-VAWYXSNFSA-N	428.536	3.791	30	40	IHEB	
NC(=O)c1ccc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1	98001251	HQQONIZVINCPKC-VIFPVBQESA-N	448.188	3.759	30	40	IHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)cc1	106361217	GJAVPBRFYSLHML-BDNKGGJHSA-N	430.460	3.654	30	40	IHEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)c2C)cc1	408589276	LDKBHLHDILOKLO-ZSTWFKNGSA-N	445.519	3.802	30	40	IHEB	
C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(OC)cc(OC)c1	2223644	QGUBTIAVPHOMPM-UHFFFAOYSA-N	430.555	3.864	30	40	IHEB	
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(/C=N/Nc3nc(C)cc(C)n3)c2C)c1	9090561	WAVXGCIMYJILPD-WYMPLXKRSA-N	435.484	3.520	30	40	IHEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccc(C(C)C)cc3)n2)n(C[C@@H]2CCCO2)c1C	9727998	URJUVVLOMZRONY-FQEVSTJZSA-N	447.543	3.571	30	40	IHEB	
C=CCN(C(=O)c1ccc(CCNS(C)(=O)=O)s1)c1nc(-c2ccccc2)cs1	16707756	XSLKFBJLIMVWQX-UHFFFAOYSA-N	447.607	3.796	30	40	IHEB	
O=C(O)c1ccccc1/N=N\C(=N/Nc1cc(S(=O)(=O)O)ccc1O)c1ccccc1	16892337	OWQUYBAASOSGNO-RTSOKIIDSA-N	440.437	3.895	30	40	IHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc([N+](=O)[O-])cc1	20150028	LVIFRBZZSUNPMJ-OAQYLSRUSA-N	449.463	3.871	30	40	IHEB	
CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccc(C#N)cc2)n1CC	32579355	OTRYMNUQECTHPU-UHFFFAOYSA-N	433.537	3.888	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F	33834244	KDXHMEZVUDMKTE-RWEYRTKBSA-N	429.488	3.780	30	40	IHEB	
O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1	100610914	HMKDSTGRMDFIOZ-QJOMJCCJSA-N	438.486	3.817	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)cc1	102592048	YYTFXZNBSPRJAZ-SXWSKBOKSA-N	445.547	3.956	30	40	IHEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3cccs3)c3ccccc23)C1=O	409146530	TWNGFZZOAHMCIQ-ODLFYWEKSA-N	435.530	3.689	30	40	IHEB	
COc1ccc(Nc2oc(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)nc2C#N)cc1	2421056	DXPHGFRWZPLPDG-FSEGOYHTSA-N	442.522	3.679	30	40	IHEB	
CCN(CC)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1	8427431	RBBDAWMHKIZLJW-XIEYBQDHSA-N	446.559	3.744	30	40	IHEB	
Cn1nc(-c2ccco2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(C#N)c1	8635412	KHPBQVQHTRYYKD-SXLOBPIMSA-N	446.580	3.716	30	40	IHEB	biogenic,in-vitro
O=C(Nc1nc2cc(S(=O)(=O)/N=C3\CCCCCN3)ccc2s1)c1ccccc1	13097966	FYDAZFIAPRXLLF-UHFFFAOYSA-N	428.539	3.799	30	40	IHEB	
Cc1cccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)c1	21799500	KQAVFTSWVACGLB-ZHACJKMWSA-N	428.492	3.753	30	40	IHEB	
N#Cc1cc2c(nc1N1CCN([C@@H](C(=O)O)c3c[nH]c4cc(Cl)ccc34)CC1)CCCC2	32101477	ZUAMOCAQZCTEHJ-JOCHJYFZSA-N	449.942	3.915	30	40	IHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H](C)c1ccc(F)cc1F	32777113	FXAUPCBMHMNXRS-INIZCTEOSA-N	449.571	3.740	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1F	102519818	XBCFBCDXMWAPIA-QZKVPLAPSA-N	425.456	3.607	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c1	102925956	VAUSENIJFDAUTF-UYAGBXLBSA-N	427.884	3.949	30	40	IHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1	934469	GKFJBBAIPBNTIL-INIZCTEOSA-N	425.397	3.973	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccccc1	9339636	HRWSNJWMNKPYHS-BUANBSPESA-N	446.551	3.796	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	9488650	NRUZOIJKHKPOIX-MMCXBBQTSA-N	448.997	3.964	30	40	IHEB	
C[C@@H](OC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1)C(=O)NC1(C#N)CCCCC1	9958298	DRFIMJUFTIOYAX-LJQANCHMSA-N	447.535	3.847	30	40	IHEB	
COc1cc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)ccc1O	13080569	VHNIPJLMLBJSJQ-ZAMGYDSWSA-N	433.508	3.957	30	40	IHEB	
C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O	15709058	DKMYBAQFVNQPCT-BQHGREGESA-N	445.629	3.825	30	40	IHEB	biogenic,in-vitro
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	16700820	KOHGUYPCBSBIBW-FQEVSTJZSA-N	440.452	3.608	30	40	IHEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nc(-c3ccccc3)n[nH]2)cc1C(F)(F)F	89851314	KBBODHPLXNNNRV-QGZVFWFLSA-N	447.442	3.888	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)cc1	102522719	PMWPZOIJYDMNCG-HOGKFDNTSA-N	434.492	3.815	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	102725752	KCJHJWQJYOXBJW-WOOAAIBNSA-N	435.392	3.526	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1	102806349	BWPIHWLOMVIHSZ-HVESIFNPSA-N	425.441	3.621	30	40	IHEB	
C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	408786996	ZKTDOVZTVWEBLY-XSFVSMFZSA-N	432.476	3.963	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc2c(c1)OCCO2	1531351548	XBHHTWVKYUUIJI-WSDLNYQXSA-N	428.286	3.765	30	40	IHEB	
N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	9508006	VETNIMVGMSPONT-UHFFFAOYSA-N	447.944	3.794	30	40	IHEB	
CCC(=O)N(c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)s1)C1CC1	9711959	FNOJIJSDHAAPRC-UHFFFAOYSA-N	433.584	3.596	30	40	IHEB	
C=CCc1cc(C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4ncnc4N3)C2)ccc1OC	12182089	YQDBAYCXKBWPCE-OKZBNKHCSA-N	431.487	3.558	30	40	IHEB	
C=CCOc1ccc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc(C)cc3C)C2)cc1OC	13591652	TWVOZZXXZTZOFW-DEOSSOPVSA-N	438.480	3.853	30	40	IHEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c1	20229375	WXAYQCSTUGVPQD-NRFANRHFSA-N	426.488	3.754	30	40	IHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1ccc(F)cc1	20308974	YOEOLRXNRMKUKF-LJQANCHMSA-N	432.879	3.715	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3O)=C(O)C(=O)N2CCN(C)C)c1	20309362	NEAGWKQVPJHFAI-JOCHJYFZSA-N	446.503	3.694	30	40	IHEB	
CCCn1c(SCc2c(C(=O)OCC)sc(N)c2C#N)nnc1-c1ccncc1	21330128	NUODGCMOYWRAKN-UHFFFAOYSA-N	428.543	3.734	30	40	IHEB	
CC(=O)OC1=C(C[C@@H](C)OC(C)=O)C(=O)C(O)=C2C1=CC=C1C(C)=C(C)C(=O)C[C@@]12C	68564878	RHDSELCKJRQNRB-JNDILOIQSA-N	426.465	3.722	30	40	IHEB	biogenic
Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1Cl	409197221	ZAUIXAXYIQINCJ-UITAMQMPSA-N	436.811	3.843	30	40	IHEB	
CC(C)CNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12	2257232	PBSXTJSDCCAMPY-XODNFHPESA-N	425.496	3.916	30	40	IHEB	
CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12	2388551	LIUNCTWSLUFMRS-RWPZCVJISA-N	443.555	3.891	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1	9242603	IRTBLHTVGGQLHN-QHCPKHFHSA-N	444.487	3.885	30	40	IHEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	9334497	YHIXNVSHAAARMU-SELCWUDQSA-N	444.827	3.535	30	40	IHEB	
O[C@@H](CON=C1c2ccccc2-c2ccccc21)CN1CCN(Cc2ccccc2)CC1	19891807	BBNPWWIZHQZVIY-JOCHJYFZSA-N	427.548	3.615	30	40	IHEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)s1	223089405	MZOQNXPGDMDYRN-HNNXBMFYSA-N	440.616	3.616	30	40	IHEB	
COCc1cc(C)n(CC(=O)Nc2ccc(Br)c3ccccc23)c(=O)c1C#N	409412482	OONZBDLCKAGFTO-UHFFFAOYSA-N	440.297	3.729	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1	10329709	RCGFBSZWGLZTGE-UHFFFAOYSA-N	449.532	3.964	30	40	IHEB	
CC(C)=CCC/C(C)=C/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	12500096	BWTBDHWPJGEMKK-IEUAYOPESA-N	436.534	3.706	30	40	IHEB	
CCOc1cc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc(OCC)c1OCC	13074419	ZMDTYPOMEGCUMM-UHFFFAOYSA-N	432.517	3.724	30	40	IHEB	
CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2CC)cc1	13423931	TWSJJDSJOYUELN-LWVPEANGSA-N	441.509	3.764	30	40	IHEB	
CC/N=C1/S/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)C(=O)N1CC	15885049	BHGYVGCYQCKBRO-VNSYZNKPSA-N	436.537	3.863	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3cccc(OCC)c3)=C(O)C(=O)N2CCN(C)C)cc1	16733787	PDVZHJLKCIPEOB-QFIPXVFZSA-N	438.524	3.624	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1	20108727	SKAXIPZMEJXDBR-OAQYLSRUSA-N	442.581	3.865	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1	20190491	ZTTGNZAJUCXOHO-NRFANRHFSA-N	426.488	3.754	30	40	IHEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(O)c3)ccc2O1	102541602	QOWBBKLGJYYQST-JEFHYQBXSA-N	442.471	3.733	30	40	IHEB	
O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccco2)/C1=C(\O)c1ccc2c(c1)OCCO2	102610228	MMGJOMPBMWKGMF-HOGKFDNTSA-N	431.444	3.715	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1Cl	102930917	SMVJMSOXVWLXFP-NHFXJNLRSA-N	428.916	3.722	30	40	IHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	249887231	ASUQAKUCTAUJDM-HTMZEBDZSA-N	437.839	3.895	30	40	IHEB	
CCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@]32C)O1	253503996	KPMVTEIRVTYPFF-JNHLZJNNSA-N	428.525	3.538	30	40	IHEB	biogenic
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccccc2O)C1=O	409053169	YHXPVMVXPDIRKI-WJDWOHSUSA-N	429.881	3.907	30	40	IHEB	
C[C@H]1O[C@@H](C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)[C@@H]2O[C@H](C)OC[C@H]2O1	5664945	NUIBXLWXNAKBGU-FIVGZEDJSA-N	446.540	3.811	30	40	IHEB	
CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCC(=O)OC	6600559	BQNOXKBURADUGJ-WOJGMQOQSA-N	430.457	3.668	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1OCC	9046173	MBBGDHXLMSDUNE-NHFXJNLRSA-N	444.553	3.529	30	40	IHEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1ccc(C)cc1	11859774	QEWNVNAONYKEOZ-DRPNJFNCSA-N	446.550	3.693	30	40	IHEB	
Cc1ccc(C(=O)[C@@H]2C(c3ccccc3OCC#N)=NO[C@]23C(=O)Nc2ccccc23)cc1	15972138	YATTZYRYRHPMLV-NVQXNPDNSA-N	437.455	3.978	30	40	IHEB	
C=CCN1C(=O)[C@H](CC(=O)c2ccc(F)cc2)S/C1=N/N=C/c1ccc(N(C)C)cc1	16754324	QGZTVZYUJIYVCP-OFRWBKCASA-N	438.528	3.985	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1C	17124275	JLCAUULEIKSYLN-QFIPXVFZSA-N	430.460	3.883	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C	33936403	BCXXITKLCFHEPT-MMACOIQUSA-N	441.524	3.650	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)C(O)=NC1=S	96499242	AJZQOVOPOMKXKZ-QGOAFFKASA-N	435.505	3.666	30	40	IHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(C)n(-c3cccnc3)c2C)S1	409080858	NWVKJSNOTHTTTL-PDGQHHTCSA-N	439.537	3.837	30	40	IHEB	
CCOC(=O)[C@H](Cc1ccc(/N=C/c2cccc(O)c2)cc1)N1C(=O)c2ccccc2C1=O	825152	UVROBAZMKJIYGF-JEWPKMHUSA-N	442.471	3.913	30	40	IHEB	
C/C(=N\N=C1\NC(=O)[C@@H](Cc2ccccc2Cl)S1)[C@H]1Cc2ccccc2C(=O)O1	12195068	COLDMQUEJXBEFL-VURXPMLHSA-N	427.913	3.628	30	40	IHEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)NCc1ccc(Cl)cc1Cl	32878745	KEIAGICPCAMGNI-QFIPXVFZSA-N	444.318	3.775	30	40	IHEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(Cl)c(C)c2)CC1=O	33320904	FQEDVRYQBJEOMU-MSOLQXFVSA-N	439.943	3.940	30	40	IHEB	
CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCC(N)=O)C2=C1CCCC2=O	409225930	TVTXITXHGYLMCO-UHFFFAOYSA-N	428.916	3.637	30	40	IHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccc(F)c(F)c2)cc1	584906793	RNROYTQVTVRROJ-BMAWUKLYSA-N	433.480	3.520	30	40	IHEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2C[C@H]2CCCO2)cc1	6498327	WMEVSMOTXCGVSV-WWEWSSEASA-N	439.537	3.835	30	40	IHEB	
CCN/C(=N\Cc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	8425128	MBLRGJZEPDZPRE-SFHVURJKSA-N	445.928	3.600	30	40	IHEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC	9044747	LGQRMASKZLFQDJ-FQEVSTJZSA-N	443.463	3.591	30	40	IHEB	
COc1ccc(C(=O)/C=C\c2cn(CCC(=O)O)nc2-c2ccc(OC)c(OC)c2)cc1	12377790	DAFDHAJKWWZYJS-POHAHGRESA-N	436.464	3.947	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CCCC2)n(Cc2ccccc2)c1C	12677134	YGRIOVVTWPRKQH-UHFFFAOYSA-N	435.557	3.857	30	40	IHEB	
N#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c1	13130290	QAZDLGZHSPMCQM-IBGZPJMESA-N	437.500	3.866	30	40	IHEB	
CCOC(=O)N1CCN(Cc2c(O)cc(C)c3c2O/C(=C\c2ccc(F)cc2)C3=O)CC1	41585989	DOWLFPJZOAXEFD-MOSHPQCFSA-N	440.471	3.730	30	40	IHEB	
C=CCn1cc(CN2CCC(C[C@@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)O)CC2)c(C)n1	72389702	IRLFGTPLJNXIJV-NRFANRHFSA-N	440.519	3.767	30	40	IHEB	
CCn1c(NC(=O)C2CCN(C(=O)CCOc3ccccc3)CC2)nc2cc(C#N)ccc21	95449932	MSWSCOOAXXWOHT-UHFFFAOYSA-N	445.523	3.574	30	40	IHEB	
C[C@@H]1C[C@H]1c1ccc(CN(CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)C2CC2)o1	95462331	OMMZUHYGOOXRQN-UIFIKXQLSA-N	438.597	3.838	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101301058	CZDYLJDXGCWRDW-UGJKGHESSA-N	434.970	3.574	30	40	IHEB	
CC(=O)/C(=C/n1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc([N+](=O)[O-])cc1	5734229	BXTRSFPNHSUTPP-ZROIWOOFSA-N	427.398	3.584	30	40	IHEB	
COC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1	15163165	UAEIXLHSSVQSFC-HXUWFJFHSA-N	433.464	3.857	30	40	IHEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCC)c(OCC)c4)c(=O)n3n2)cc1	16736615	CHQJYCRMHHHJHC-QNGOZBTKSA-N	449.532	3.728	30	40	IHEB	
C=CCN(c1ccc(C(=O)Nc2ccc(C(=O)OCC)cc2Cl)cc1)S(C)(=O)=O	20485390	LLZNLWCFJWMGMV-UHFFFAOYSA-N	436.917	3.721	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1	100231857	MRXNDZGLIVZYFX-FVPUSSNPSA-N	437.839	3.895	30	40	IHEB	
C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(I)c2)cc1	408623586	SAMYTHZLLGZXEC-UHFFFAOYSA-N	445.278	3.665	30	40	IHEB	
COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc4c(c3)OCO4)[C@H](C(C)=O)[C@](C)(O)C2)cc1	1087477	DXWPMPKRONMHRN-CCDWMCETSA-N	437.492	3.823	30	40	IHEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	6015189	VGNYXMPIMQNEPA-NXLSWJSLSA-N	448.563	3.954	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccccc1	8837288	CQZOSDAWZXTKBQ-LFVOPCPISA-N	443.341	3.823	30	40	IHEB	
C#CCOc1ccc(CN2CCc3nc4cc(-c5ccoc5C)nn4c(O)c3C2)cc1OC	12667193	PUAKDFHJWRHOTO-UHFFFAOYSA-N	444.491	3.582	30	40	IHEB	
COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)c1	13788175	HKOMONGSAWTIIM-VJBWXMMDSA-N	425.444	3.618	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2cnccn2)C1	19015935	FAIUJOBCMLVPGY-AREMUKBSSA-N	444.510	3.660	30	40	IHEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCC2=CCCCC2)S1(=O)=O	20085823	LHWAIGYVCASDSW-UHFFFAOYSA-N	446.569	3.777	30	40	IHEB	
CN(C)[C@H](CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccnc1)c1cccs1	102702921	LKTCECPFBNJIFW-PVEBNWGPSA-N	433.533	3.868	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1)S(C)(=O)=O	409407355	FLCJQQXHMXBIBH-UHFFFAOYSA-N	439.002	3.955	30	40	IHEB	
C=CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(S)nc(=O)c32)cc1OC	6143980	BWYPUPSQTWYCAS-QGZVFWFLSA-N	439.537	3.833	30	40	IHEB	
COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(-c4cccnc4)c3ncn2n1	9410981	RMYIHZOBNORXAC-KBKYJPHKSA-N	427.468	3.639	30	40	IHEB	
C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O	9469833	FKMVWCVLBGYHFI-VWLOTQADSA-N	440.459	3.951	30	40	IHEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1	24612202	UDHNTZWSVUMHMX-UHFFFAOYSA-N	428.554	3.740	30	40	IHEB	
O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1	25357584	VDCMXJABFYGCOV-FYJGNVAPSA-N	440.437	3.540	30	40	IHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1	32503088	ONDKBGONSMTOLA-QZDOXPCSSA-N	437.631	3.570	30	40	IHEB	
CCNC(=O)c1ccc(/N=C2/C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)cc1	59256612	LSRGKNOZTSJZMU-XLVZBRSZSA-N	438.531	3.920	30	40	IHEB	
Cc1sc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c2C)c(C#N)c1C	59534727	AIJJHRGWJBPCMK-NVMNQCDNSA-N	448.504	3.899	30	40	IHEB	
O=S(=O)(/N=C(\O)[C@H]1C[C@@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2	84363568	NSXHSKPGMWKDRF-CABCVRRESA-N	438.299	3.669	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	102600610	ZXZCBGJITKWECU-SJYAKKJOSA-N	448.997	3.964	30	40	IHEB	
C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2C)cc2cc(Cl)ccc21	408603641	GRUGWIVJJVCORH-UHFFFAOYSA-N	445.306	3.881	30	40	IHEB	
COc1cc(/C=N/NS(C)(=O)=O)cc(Br)c1OCc1ccc(Cl)cc1	408847138	ZSTSKEADYIEHPT-DJKKODMXSA-N	447.738	3.573	30	40	IHEB	
COC[C@@H](C)n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O	3304253	ISPMDCSJMCIXSA-QGZVFWFLSA-N	436.537	3.643	30	40	IHEB	
FC(F)Oc1ccc(-c2nnc(S)n2/N=C/c2ccc(N3CCOCC3)cc2)cc1	9634516	RGHGAVFEMAAWHL-YDZHTSKRSA-N	431.468	3.554	30	40	IHEB	
C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccccc1Br	12649887	SCSTUPNEHVNEFO-KSQBHXIKSA-N	443.326	3.723	30	40	IHEB	
C=CCc1cc(CN2CCC(c3cc(C(F)(F)F)n4ncnc4n3)CC2)cc(OC)c1O	19549381	ASTRWXNFAIWGTD-UHFFFAOYSA-N	447.461	3.965	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1	20132191	MDOPFPSROPDHKI-JOCHJYFZSA-N	434.492	3.971	30	40	IHEB	
COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccc(C)cc3)CC2)o1	21799674	IZKMSWLEFXXQIV-VAWYXSNFSA-N	428.492	3.996	30	40	IHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(N(C)C)cc1	24147889	VKBNBFPIOKXPLA-QFIPXVFZSA-N	433.508	3.639	30	40	IHEB	
C#CCOc1ccc(/C=C2\C(=O)N(c3cc(OC)c(Cl)cc3OC)C(=O)N=C2O)cc1	33897160	IIGYSUHTZWGBAY-GDNBJRDFSA-N	440.839	3.876	30	40	IHEB	
CCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OC)cc2)n(C)c1=O	101462283	QPOYMCQSHFLFNH-UHFFFAOYSA-N	439.560	3.808	30	40	IHEB	
C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCC(=O)OCC	408806229	AFZBWIYQDSQQSV-ZROIWOOFSA-N	440.315	3.786	30	40	IHEB	
COc1ccc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3cc(Cl)ccc3C)S2)cc1	2290385	URSKNYMETFFQSP-ZTBJCTOSSA-N	430.917	3.607	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN(C)C[C@@H]2COc3ccccc3O2)n(-c2ccc(F)cc2)c1C	12607024	YAWKKXOAZPQUNS-HXUWFJFHSA-N	448.498	3.815	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCCN(C)C)cc1	13726084	HSHRNTRVJKFLNN-QFIPXVFZSA-N	433.508	3.707	30	40	IHEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccn(C)n2)ccc1Cl	18948866	GOQSSAVHDCFADH-UHFFFAOYSA-N	448.907	3.846	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2	19804952	HHOZRFFOHFQWQF-MZNJEOGPSA-N	447.487	3.959	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	100237212	JEVSHMCMAQZPOA-NAGKCRPJSA-N	443.459	3.561	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1	169702917	BPOSQZXVLJVTMY-AFAMQEBYSA-N	441.524	3.650	30	40	IHEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1	409363974	KMECVUCFYNLHGO-MFOYZWKCSA-N	429.404	3.542	30	40	IHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1	1450474	SCAYITLLVIBLGE-FQEVSTJZSA-N	438.411	3.922	30	40	IHEB	
Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1	2256457	QWYLMBNMLXVIGL-IPPBACCNSA-N	439.454	3.513	30	40	IHEB	
CN(C)c1nc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)nc(Nc2ccc(F)cc2)n1	6878721	XPOIPIVHRYJHLA-UFFVCSGVSA-N	430.831	3.828	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1cn(CC)c2ccccc12	9095932	JWDSETSNXGNOPI-UHFFFAOYSA-N	449.536	3.937	30	40	IHEB	
Cc1cccc(/C(O)=N/Cc2nnc(S[C@H](C)/C(O)=N/c3nnc(C)s3)n2C)c1	9290099	BOZKRKKCGRTYQG-LLVKDONJSA-N	431.547	3.557	30	40	IHEB	
COc1ccccc1-n1c(SCC(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O	9509296	BEAPBDUAPNXGMU-UHFFFAOYSA-N	448.548	3.829	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	101299153	MLNOHFUJJCCFKY-JROKQLJMSA-N	426.991	3.912	30	40	IHEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1	222349949	HIBAYBYCNIOLTE-JLPQPOHJSA-N	428.488	3.661	30	40	IHEB	
COc1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nc3ccccc3c2=O)cc1	3295726	LXSGPZQVZNZRLR-UHFFFAOYSA-N	442.500	3.997	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(O)c(OC)c2)c1	6176917	UCIBDCAZVOJQPT-JOCHJYFZSA-N	446.459	3.583	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2cccnc2)C1	19015822	LQZUDJDQRRLAFQ-MHZLTWQESA-N	440.547	3.911	30	40	IHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccccc1F	20309367	ZEUALHBEVUVLNB-OAQYLSRUSA-N	434.467	3.824	30	40	IHEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	32504270	GQGMMKAPLMMHPJ-QZDOXPCSSA-N	430.551	3.880	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)c2cc[nH]n2)C1	72390556	TVWFNPGQVXKQBN-SANMLTNESA-N	428.536	3.762	30	40	IHEB	
COc1cc(/C=C/C(=O)OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)ccc1OCC#N	101848101	MUQGTLADTZDSDA-RIIXHCOCSA-N	426.513	3.581	30	40	IHEB	
COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCC(=O)O	409296131	HFCOEJXTTFWAAP-UHFFFAOYSA-N	435.480	3.798	30	40	IHEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)cc1	2055247	GCPIVAWFBJYDCH-QFIPXVFZSA-N	441.524	3.796	30	40	IHEB	
CCCOc1ccc(N2C(=O)C[C@H](S/C(=N/C)Nc3ccccc3OC)C2=O)cc1	2737282	RFXRZGXKSNHBQV-IBGZPJMESA-N	427.526	3.947	30	40	IHEB	
COc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)c4ccc(C#N)cc4)C2)C3)cc1	4237360	VXTJAOGXBNEVRE-GHTZIAJQSA-N	425.488	3.655	30	40	IHEB	biogenic,in-vitro
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4Cl)n(CC(C)C)c3nc12	8739508	AVNISIGRCMLTOV-SGWCAAJKSA-N	445.910	3.880	30	40	IHEB	
CCn1cc(/C=C2/Oc3c(ccc(OS(C)(=O)=O)c3C)C2=O)c2cc(OC)ccc21	9423056	GVHNSXOVJYDNDC-KEBDBYFISA-N	427.478	3.933	30	40	IHEB	
COc1cc(CN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc(OC)c1OC	9530438	HFEIDXZSQDZKBZ-UHFFFAOYSA-N	437.521	3.548	30	40	IHEB	
COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2ccc(F)cc2)=C(C(C)=O)S3)cc1	9712846	DCODYZGYOVWHIH-UHFFFAOYSA-N	438.484	3.565	30	40	IHEB	
C#CCN1C(=O)[C@@](O)([C@@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21	10058829	BXLZSYHJCGZPIG-FKIZINRSSA-N	432.701	3.789	30	40	IHEB	
C=CCn1c(SCCn2c(=O)oc3ccccc32)nnc1[C@@H]1COc2ccccc2O1	32777095	NOADHPGHNTXNPJ-IBGZPJMESA-N	436.493	3.677	30	40	IHEB	
CCOC(=O)[C@@H]1/C(=C/O)C(=O)c2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1	104352676	OSEHBKAFOZEZCG-CNVRUSDMSA-N	442.464	3.670	30	40	IHEB	
CCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCC(=O)Nc1ccc(C)cc1	409340108	QMVVADXZMUOHQP-SSDVNMTOSA-N	443.550	3.605	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)c1	8915049	YJHGEIVCATZRBB-YDJIHCHBSA-N	428.916	3.722	30	40	IHEB	
CNc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1[N+](=O)[O-]	9631398	BVKZUYHYJSWJHG-ONNFQVAWSA-N	443.525	3.953	30	40	IHEB	
C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc2c(s1)CCCC2	12776389	WWVSBPLPYPASAF-UHFFFAOYSA-N	431.583	3.639	30	40	IHEB	
C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@](C)(OC(=O)/C(C)=C/C)[C@H]12	12868156	SRYAYZOSNMNVNQ-DBJMCHPQSA-N	442.508	3.540	30	40	IHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20227538	ZJOZKBDXYXASRW-JOCHJYFZSA-N	438.499	3.921	30	40	IHEB	
N#Cc1ccc(CN2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1	29915737	YGGHSQQCZICVQI-UHFFFAOYSA-N	435.362	3.716	30	40	IHEB	
CCOc1c(I)cc(/C=N\Nc2ccc(C(=O)O)cc2)cc1OC	35228855	FLQDSGNBZHNCOR-GRSHGNNSSA-N	440.237	3.843	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)c2ccccn2)CCO1	72389275	OMTVNMXROKZXGF-VWLOTQADSA-N	447.560	3.566	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	101304177	USAILCUYPHGING-YMYHBSLRSA-N	448.997	3.570	30	40	IHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1	103085711	UUGKHZDQIKBHTQ-YYVWFHOOSA-N	428.444	3.776	30	40	IHEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc(C)ccc2C)S(C)(=O)=O)s1	225634583	OUEWLVUMOHBIGM-CQSZACIVSA-N	440.616	3.616	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C2=O)cc1OC	409200510	HTZHMYAWDULBFV-UNOMPAQXSA-N	432.542	3.942	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	9487865	LRVLCCZCUUZEFC-BZHIBMDNSA-N	434.970	3.574	30	40	IHEB	
CCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OC(F)F)cc1)C1=C(CCCC1=O)N2	13145579	ODOFIYSORJTUBL-MRXNPFEDSA-N	431.439	3.503	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccccc1F)c1ccc(Br)cc1	16737243	BKUORQQVPUGYEF-KRWDZBQOSA-N	434.261	3.549	30	40	IHEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccccc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1	100914871	YHNAOFDLFSVMGF-HLAWJBBLSA-N	430.460	3.684	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	101303110	DBLBXGQHUZWWIB-YMYHBSLRSA-N	448.997	3.570	30	40	IHEB	
CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2cccc(OC)c2)s1	102598911	CFOWPKMQTMUQJV-DPEHCCBOSA-N	443.506	3.878	30	40	IHEB	
CC/N=C1\S/C(=C\c2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)C(=O)N1CC	105544510	QNJIOJIGVNFPGO-ZSMCLDEPSA-N	430.482	3.878	30	40	IHEB	
Cc1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1C	408740841	IKYXUFNFYKLYIB-SBUZPKSBSA-N	430.327	3.832	30	40	IHEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2C)C1=O	408819207	YOVJZWAGISNQLK-RVDMUPIBSA-N	429.259	3.980	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OCC	408869371	CKTXMHGSRJALQX-UVTDQMKNSA-N	442.830	3.556	30	40	IHEB	
COCCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)S/C1=N\c1ccccc1	408932124	UJDHJBWUWRHBSD-QUBBQYHMSA-N	427.526	3.757	30	40	IHEB	
O=C(O)c1ccc(-c2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)o2)cc1Cl	408998502	QTVIBYFRGVFIJV-VROXFSQNSA-N	445.838	3.510	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCCO2	409335444	XBHHTWVKYUUIJI-UHFFFAOYSA-N	428.286	3.765	30	40	IHEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1	409359051	MFXRNXHVXWKBCP-YVLHZVERSA-N	427.869	3.917	30	40	IHEB	
CCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3ccccc3Cl)C2=O)cc1	823253	JHBUDXSEYRGWME-FZJZADEZSA-N	430.917	3.662	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1	9357144	XFALMFBCIDWAGO-SPLOXXLWSA-N	440.927	3.803	30	40	IHEB	
Cc1c(/N=C2\C(=O)N(CN3CCC[C@H](C)C3)c3ccccc32)c(=O)n(-c2ccccc2)n1C	16249076	KBFOETJIKIEJPB-OOJFRLDISA-N	443.551	3.641	30	40	IHEB	
Cc1nc(C(=O)N[C@](C)(C#N)COc2ccc(F)c(F)c2)nn1-c1ccc(Cl)cc1	84280453	OMNJYKBQKGHJBX-HXUWFJFHSA-N	431.830	3.598	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	101317335	SMDMXUJVZPSMEZ-QNWGQDPCSA-N	434.970	3.574	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccn2)cc1	102729965	IGBCIVNQILLAEF-MOBKVPTQSA-N	437.540	3.634	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)cc1	102889183	MMRUJKBEVRLHHZ-JBCNATCCSA-N	425.481	3.638	30	40	IHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1Cl	408809634	HOYMAQPNGDXVEN-SFQUDFHCSA-N	426.856	3.970	30	40	IHEB	
C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OC	408918264	IHFZVNSGDWQTOL-PDGQHHTCSA-N	440.496	3.793	30	40	IHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC	409349368	QJGPMLWKAPYSCS-CPNJWEJPSA-N	430.526	3.555	30	40	IHEB	
N#Cc1c(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)sc2c1CCCC2	2629906	JYAWPOVASDUGHR-UHFFFAOYSA-N	449.623	3.916	30	40	IHEB	
COc1ccc(/C=N/OCC(=O)N(Cc2ccc(OC)cc2)c2ccccc2C(=O)O)cc1	3170809	DKSFPEDYJAGUOY-CVKSISIWSA-N	448.475	3.986	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccnc2)cc1	9009351	IGUUVHQFGVZYHX-QFIPXVFZSA-N	437.540	3.791	30	40	IHEB	
C=CCn1c(SCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)nc2sc(CC)cc2c1=O	10418473	DDFGMNZOUANCDP-CZUORRHYSA-N	448.614	3.703	30	40	IHEB	
O=C(COc1ccccc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	13005446	IGFYRZLKFVHCQM-UHFFFAOYSA-N	435.933	3.608	30	40	IHEB	
C=CCn1nnnc1NCc1cc(Br)c(OCc2ccccc2)c(OC)c1	13566930	WNMQFSRDKDOOGI-UHFFFAOYSA-N	430.306	3.821	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC)c(OC)c1	20171012	RKHARMVRSITIHB-HXUWFJFHSA-N	444.553	3.685	30	40	IHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	22001731	ANJXOEXMINLBQY-OXJNMPFZSA-N	434.448	3.843	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)CC(C)C)CC2)n(C2CCCCC2)c1C	25530602	GKQFXNMJCFKKAG-UHFFFAOYSA-N	427.593	3.611	30	40	IHEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2nc3ccccc3s2)c2ccccc21	32088277	BESVJRAXONYOSR-HSZRJFAPSA-N	425.473	3.740	30	40	IHEB	
C=CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCCCN1CCCC1=O)C2	49171836	XVOLSROCAJQPSQ-VXKWHMMOSA-N	436.600	3.558	30	40	IHEB	biogenic,in-vitro
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3[C@@H]3O[C@@]132	61992875	BRCHEZMOJIXZIY-YZASHPNZSA-N	445.003	3.987	30	40	IHEB	biogenic
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(C)ccc21	100874070	ZUWWQRYGDFCHHW-FCQUAONHSA-N	441.578	3.723	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1C	102713968	GAMNJDUIVKWXCQ-JBCNATCCSA-N	434.448	3.935	30	40	IHEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1	102820053	QYYFJCSVYHKMBF-KSEOMHKRSA-N	444.487	3.992	30	40	IHEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC(C(C)C)C(C)C)S1(=O)=O	219197290	RWKXQTCIRHHXHW-UHFFFAOYSA-N	436.574	3.567	30	40	IHEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccccc1	244659746	HIBAYBYCNIOLTE-VPOPLMJOSA-N	428.488	3.661	30	40	IHEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)[C@H]1C=C[C@H]2CC1	408918332	JHZJNWWMBZFCGW-OFMHDUHASA-N	431.448	3.705	30	40	IHEB	
COc1ccc(OC)c(/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)c1	2260494	RMSLNFORYYSZDJ-LSFURLLWSA-N	427.258	3.540	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	9187208	ZXZCBGJITKWECU-NPWLIUPYSA-N	448.997	3.964	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccncc3)n2C)n(Cc2ccco2)c1C	9834439	JNLSXYOCGPBSKX-UHFFFAOYSA-N	447.524	3.539	30	40	IHEB	
C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(OC(F)(F)F)cc1	12601818	NTLZADYHRXAGTG-XYJFISCASA-N	426.483	3.535	30	40	IHEB	biogenic,in-vitro
N#Cc1cccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)c1	38486861	UDFUFBDWLYLTQH-UHFFFAOYSA-N	443.467	3.786	30	40	IHEB	
CCOc1c(Br)cc(/C=C2/CS(=O)(=O)c3ccccc3C2=O)cc1OC	97993477	CRPWEFNLZMTXNV-JYRVWZFOSA-N	437.311	3.910	30	40	IHEB	
COc1ccc(OC)c(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c1	101446322	OTMVZQKRSSQWIA-BRBBDLJVSA-N	439.537	3.774	30	40	IHEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OCC	409128632	SPTKRHYYOZANIO-VGOFMYFVSA-N	442.287	3.534	30	40	IHEB	
CCOc1ccc(S(=O)(=O)N=C2C=CC(=S(O)(O)=Nc3nccs3)C=C2)cc1	585171880	KFAVADXMRJEYQC-UHFFFAOYSA-N	439.540	3.585	30	40	IHEB	
CC(C)[C@@]1(O)O[C@@](O)(c2ccc(F)cc2)[C@]2(c3ccccc3)O[C@@]12C(=O)Nc1ccccc1	100070387	NNEBPPHOMFPLDK-POTDNYQPSA-N	449.478	3.649	30	40	IHEB	in-vitro
Cc1c(/C=N/Nc2ncnc([N+](=O)[O-])c2N)c2ccccn2c1C(=O)c1ccc(Cl)cc1	9090250	PPEBHNMORMEOKP-NSKAYECMSA-N	449.858	3.859	30	40	IHEB	
N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1	409162944	JTQYYVIGZCBDFN-CXUHLZMHSA-N	442.294	3.996	30	40	IHEB	
CC(C)c1ccc(N2/C(=N/C(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9579545	AJLHCNBSZDEUJU-ZEYQEJGOSA-N	434.608	3.716	30	40	IHEB	
CCCCn1/c(=N/C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222242	VBSAWWXYFJEAPK-SGWCAAJKSA-N	429.455	3.510	30	40	IHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCCO2	409285274	NCMTZOSIUTXKBE-UHFFFAOYSA-N	428.286	3.936	30	40	IHEB	
N#CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1	409356254	LYHIYXGIUFNWRU-WJDWOHSUSA-N	429.910	3.789	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2OC)cc1	78549912	SCHCJNOJDQYEHB-OAQYLSRUSA-N	425.481	3.709	30	40	IHEB	
COc1cc2c(cc1OC)CN(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@H]13)CC2	12885196	RVNNKVFSKICXBT-BDPZPKHOSA-N	441.568	3.589	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)c(OC)c1OC	809882	OFZVJVBMJZGWJN-LJQANCHMSA-N	435.476	3.844	30	40	IHEB	
CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCOC	8740756	UHBWEDUZRIWZKL-OAQYLSRUSA-N	425.481	3.627	30	40	IHEB	
CCOC(=O)c1ccc(N2CC(=O)C(c3nc(-c4ccc(OC)cc4)cs3)=C2N)cc1	8993402	GWFPCTQVJOHWRY-UHFFFAOYSA-N	435.505	3.712	30	40	IHEB	
Cc1c([C@H]2C(C(=O)c3ccc(Cl)s3)=C(C(F)(F)F)Nc3ncnn32)cnn1C	17096170	DQBVVZCSAWBVPS-LBPRGKRZSA-N	428.827	3.749	30	40	IHEB	
Nc1nc(N2CCOCC2)nc2c1[C@@H](c1cccc3ccccc13)C1=C(CCCC1=O)N2	20635611	DWTFXMJIOFOSQB-FQEVSTJZSA-N	427.508	3.613	30	40	IHEB	
C=CCN(C(=O)CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1	57900377	AZHXCOXHFXBGFU-UHFFFAOYSA-N	427.570	3.882	30	40	IHEB	
C#CCN(Cc1cccc(C)n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]	72302505	PYFOLSXNOHAFKJ-UHFFFAOYSA-N	442.541	3.503	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	101304172	USAILCUYPHGING-RRQHQGNBSA-N	448.997	3.570	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1	102525311	NTFLQZCYCAFLDB-HOGKFDNTSA-N	430.460	3.721	30	40	IHEB	
Cc1cc(C)c(S(=O)(=O)ON2C(=O)C[C@@H](CC3=CC[C@@H]4C[C@@H]3C4(C)C)C2=O)c(C)c1	103107360	WBDPFNXAPOIIAG-QRVBRYPASA-N	431.554	3.990	30	40	IHEB	
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1	226087475	ZZBKTPIZBZGJAF-UHFFFAOYSA-N	447.516	3.522	30	40	IHEB	
COc1cc(OC)cc(-c2nnc(S/C(=C\c3cccc(OCC#N)c3)C(=O)O)o2)c1	408635125	ZBJIYMAAGDTFOA-NVMNQCDNSA-N	439.449	3.874	30	40	IHEB	
COCc1c(Br)c(C)n(CC(=O)Nc2ccc(C)c(Cl)c2)c(=O)c1C#N	409371147	FSZVITNZFBDLHT-UHFFFAOYSA-N	438.709	3.538	30	40	IHEB	
COc1nc(N=C(NC(=O)c2ccccc2)NC(=O)c2ccccc2)nc2ccc(C)cc12	2268215	LEBHHNRHVDXBMM-UHFFFAOYSA-N	439.475	3.794	30	40	IHEB	
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12	2396019	JSCBKTLHMFGKET-DHRITJCHSA-N	436.541	3.655	30	40	IHEB	
Cc1ccccc1Nc1nc2nonc2nc1N/N=C/c1cc(Br)ccc1O	6444186	NRNMGTKNBQKUKI-AWQFTUOYSA-N	440.261	3.979	30	40	IHEB	
Cc1ccc2c(c1)O[C@H](c1cc(Br)cc3c1OCOC3)C/C2=N\NC(N)=S	9357389	KRXQAUHVNXDCGI-HINJULBWSA-N	448.342	3.685	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CC)cc1	9846466	WIODVXWVBKSAMS-FNWSHLARSA-N	425.510	3.844	30	40	IHEB	
COc1cc(/C=N/Nc2c(Cl)c(Cl)nc(C(=O)O)c2Cl)cc2c1OCCO2	13061082	AKCNPRZURDTPPO-CGOBSMCZSA-N	432.647	3.966	30	40	IHEB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cccc2ccccc12	16495071	QYHKXPCSURKMNA-SFHVURJKSA-N	447.560	3.990	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1F	16729478	QGZOMZIWMOMBLY-HXUWFJFHSA-N	430.451	3.503	30	40	IHEB	
Cc1cccc(C(=O)N[C@H](C(=O)OCc2c(C#N)c(C)nn2-c2ccccc2)C(C)C)c1	19313162	DHPVUFWNBOLUBY-QHCPKHFHSA-N	430.508	3.859	30	40	IHEB	
CC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O	51366867	ZPDGXCIMQQTTNE-GIUUDRRCSA-N	427.526	3.957	30	40	IHEB	
C=CCc1cc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc(OC)c1O	72393156	NLYSCFYZHOQTDK-FQEVSTJZSA-N	432.524	3.654	30	40	IHEB	
C=CCc1cc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc(OC)c1O	72393264	VKLMBOPODHBWHQ-IBGZPJMESA-N	432.524	3.654	30	40	IHEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1	102609056	UEUQXYKBMHUSOI-MOBKVPTQSA-N	436.508	3.819	30	40	IHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1	102646170	AQGGKSFLOJZXKI-FIMCBBJJSA-N	449.503	3.643	30	40	IHEB	
C[C@@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2ccccc2C(=O)O)[nH]1	408977263	HWDHOHIDJUYWSK-PVLQNKMRSA-N	449.490	3.699	30	40	IHEB	
Fc1ccc(-c2cnc(Nc3cc(C[C@@H]4COCCN(C[C@@H]5CO5)C4)ccn3)s2)cc1	2037849891	FANIOBBKIUFGON-FXAWDEMLSA-N	440.544	3.978	30	40	IHEB	
COCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc12	2248186	OHINXQGIFIRXPZ-MZJWZYIUSA-N	430.512	3.549	30	40	IHEB	
CC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O	2359449	HAQONTJNJHWJSC-WTLZDUFCSA-N	427.526	3.957	30	40	IHEB	
C=CCn1c(COc2c(C)cccc2C)nnc1S[C@H](C)C(=O)Nc1nnc(C)s1	9304054	PKOXIJZCMSBZIX-CQSZACIVSA-N	444.586	3.939	30	40	IHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	9380614	NXEBPCQSOVCLBP-SFHVURJKSA-N	425.397	3.881	30	40	IHEB	
COc1ccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(C[C@H]2CCCO2)C4)cc1OC	12442657	AWPASLLSTJSLDL-FIJRTHIRSA-N	437.492	3.959	30	40	IHEB	
O=C1/C(=N\Nc2ccccc2[N+](=O)[O-])C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	13940082	IZBCTDWCCPKPPK-ATJXCDBQSA-N	430.380	3.722	30	40	IHEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302146	XESCLIQMONKLCG-SBONIWPVSA-N	428.579	3.654	30	40	IHEB	
CCO/C(O)=C1/C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102436758	JEISALBHELUSEQ-ORMOWBNMSA-N	447.241	3.820	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)cc1	102730379	WBXHEVPLUILGGN-HOGKFDNTSA-N	439.508	3.804	30	40	IHEB	
COc1ccccc1[C@H]1/C(=C(\O)c2sc(C)nc2C)C(=O)C(=O)N1Cc1cccnc1	102736242	URXFNLYFECQNJV-WOOAAIBNSA-N	435.505	3.785	30	40	IHEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242649034	RSCHRVIRICTKQC-WAOWUJCRSA-N	435.929	3.742	30	40	IHEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccccc1Cl	408742459	RAWUCOAWTMHANU-IDTCLIEOSA-N	436.718	3.869	30	40	IHEB	
CC1=C(Br)C(=O)C(Br)=C(C)C1=NS(=O)(=O)c1ccccc1	947552	HUTAZMRLSAJHBY-UHFFFAOYSA-N	433.121	3.737	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	6282461	SDIATCKDAFPGTG-UWJYYQICSA-N	441.455	3.600	30	40	IHEB	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	9019153	MDJPLYHLSCUFHZ-JXFKEZNVSA-N	443.883	3.812	30	40	IHEB	
Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c1	13041935	PELKJGJEUGGPJT-UHFFFAOYSA-N	429.542	3.572	30	40	IHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1C	102519763	BEHSMFBERMLQCK-MOBKVPTQSA-N	437.540	3.552	30	40	IHEB	
O=[N+]([O-])c1ccc(N/N=C2\C=Cc3ccccc3\C2=N/Nc2ccc([N+](=O)[O-])cn2)nc1	104364326	SBDWCCOPFXPIGR-XRFXESEXSA-N	430.384	3.604	30	40	IHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)o2)c1	226663237	QTJFLUOEJMVMBX-PHZCNURESA-N	430.460	3.510	30	40	IHEB	
C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c1	408693123	IPGKGPXFORSKFX-UHFFFAOYSA-N	430.526	3.687	30	40	IHEB	
O=S(=O)(c1ccc(/N=C/c2c[nH]c3ccc(Br)cc23)cc1)N1CCOCC1	3255790	ALRWWUVBNQUSCK-CIAFOILYSA-N	448.342	3.702	30	40	IHEB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2ccc(C#N)cc2)cc1	3477642	GOTIMIZYGPSNNN-UHFFFAOYSA-N	436.489	3.749	30	40	IHEB	
CC1(C)SC(=S)N(/N=C/c2ccco2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	8951443	WBDOIWFEEHVLGR-YFEUJDIGSA-N	435.487	3.883	30	40	IHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1O	9428699	IPCBVLAHJYVLGK-SXGWCWSVSA-N	426.856	3.758	30	40	IHEB	
C#CCN1C(=O)[C@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21	10058828	BXLZSYHJCGZPIG-ODXCJYRJSA-N	432.701	3.789	30	40	IHEB	
COc1cccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1	13388789	BDEGNMPBXHCKHM-QXMHVHEDSA-N	438.509	3.711	30	40	IHEB	
Cc1c(/N=C2\C(=O)N(CN3CCC[C@@H](C)C3)c3ccccc32)c(=O)n(-c2ccccc2)n1C	15218349	KBFOETJIKIEJPB-XQJGLGPESA-N	443.551	3.641	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	100229334	HRXVNXHYKQYBQN-OFVKVJPJSA-N	437.839	3.895	30	40	IHEB	
CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C\Nc2ccc(N3CCOCC3)cc2)C1=O	100616286	OYOYOKVFZMRDTI-XDJHFCHBSA-N	432.476	3.823	30	40	IHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2cccc(Br)c2)no1	101100255	DGKVMYRAFJTVKA-IBOXJLQUSA-N	429.226	3.965	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1OC	102528800	NNKHHFHJKGDMKS-YDJIHCHBSA-N	438.411	3.766	30	40	IHEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102804476	UEIHGUPGTKCJBI-LFVOPCPISA-N	436.395	3.535	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)NCCCCC)cc1)S(=O)(=O)c1ccc(OC)cc1	224484739	QEHHLHKIAWEKPM-UHFFFAOYSA-N	430.570	3.992	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccccc1	409342318	DFSJAQZWMMLIOD-HNNXBMFYSA-N	439.516	3.825	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1	872723	BMSSSBXCJNONFD-XDHUDOTRSA-N	449.503	3.944	30	40	IHEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1/N=C/c1ccccc1	2104140	RPTRLRALCMUVPZ-GXHGDKLXSA-N	434.499	3.887	30	40	IHEB	biogenic
CCN(CC)c1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(F)cc2)c(O)c1	8815612	YEQJIOJCOGIMBF-FSJBWODESA-N	436.451	3.893	30	40	IHEB	
CC[C@H](CO)n1c(SCc2ccc(C#N)cc2)nc2cc(OC)c(OC)cc2c1=O	9169922	LDXVEMNNPXDWOF-MRXNPFEDSA-N	425.510	3.521	30	40	IHEB	
CC(=O)Nc1ccc(NC(=O)CCc2c(C)c(C#N)c3nc4ccccc4n3c2O)cc1	9476872	KOLMINQOECQJIJ-UHFFFAOYSA-N	427.464	3.903	30	40	IHEB	
N#CCCN(C(=O)COC(=O)c1cc2c(nc3sccn32)s1)c1ccc(F)cc1	9549604	ZSNKTGVCGJDSSM-UHFFFAOYSA-N	428.470	3.853	30	40	IHEB	
C=C(C)Cn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccncc1	16788593	OEVPYUXWRABFAJ-UHFFFAOYSA-N	425.514	3.664	30	40	IHEB	
Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@H](C)C2)c1	17968031	NCBLYQXJQPMSAE-LLGFUMIMSA-N	436.537	3.590	30	40	IHEB	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](C)CC2=O)N1	6280973	FRWWHHCIPSYBJE-LFVRLGFBSA-N	431.492	3.971	30	40	IHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1cccs1	8779075	DKCAILGMTATOCQ-YYRPGRBCSA-N	448.569	3.691	30	40	IHEB	
COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(Cc4cccnc4)c3ncn2n1	9344304	POSLEFZHNAIUAN-KKMKTNMSSA-N	441.495	3.698	30	40	IHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccccc2F)cc1	11914458	BCAJUWVGHZEQJT-NRFANRHFSA-N	427.472	3.821	30	40	IHEB	
Cc1cccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@H](C)C2)c1	18068434	NCBLYQXJQPMSAE-FVJLSDCUSA-N	436.537	3.590	30	40	IHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1	32503092	ONDKBGONSMTOLA-QSDHIIRHSA-N	437.631	3.570	30	40	IHEB	
COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC	44843777	WMQJQHKBMPLRRS-OUKQBFOZSA-N	430.526	3.687	30	40	IHEB	
COc1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N(C)C)c2)cc1OC	59489793	BCFRRAITKURJKK-XQNSMLJCSA-N	431.558	3.695	30	40	IHEB	
O=C(NCC#Cc1ccccn1)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1	95429405	SJEWUBACWRTTRD-UHFFFAOYSA-N	427.548	3.696	30	40	IHEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccccc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1	106340693	YHNAOFDLFSVMGF-HMXCVIKNSA-N	430.460	3.684	30	40	IHEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(CC)CC)c1	6783488	LVTBDBFQBFVJSO-JBCNATCCSA-N	426.513	3.832	30	40	IHEB	
C=CCn1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nc2sc(C)c(C)c2c1=O	9466370	APVSJOSJFMTTIE-CYBMUJFWSA-N	430.580	3.994	30	40	IHEB	
CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C#N)cc1	9508360	BTBMESKWAXYXBJ-UHFFFAOYSA-N	427.526	3.772	30	40	IHEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)ccc1O	12349853	DNZTURTVMZVSSJ-HXUWFJFHSA-N	435.509	3.702	30	40	IHEB	
C=CCN1C(=O)/C(=C\c2c(N3C[C@@H](C)C[C@@H](C)C3)nc3ccccn3c2=O)SC1=S	13646220	RQRHPFHHSMZNEH-VCOITCSOSA-N	440.594	3.564	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)[C@@H]2CCCO2)C1	19212508	OIYIQPASJXLOMH-RPLLCQBOSA-N	432.564	3.904	30	40	IHEB	
COc1cc(Br)c(S(=O)(=O)/N=C(\O)[C@@H]2C[C@@H]2c2ccco2)cc1OC	71837447	WYLNBIOOEGYBDG-VHSXEESVSA-N	430.276	3.508	30	40	IHEB	
O=C1C(=O)N(Cc2ccncc2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	100610323	BFXIJQULXBQDTO-MOBKVPTQSA-N	446.434	3.614	30	40	IHEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	101310702	OSNGFJLVUJHUON-RRQHQGNBSA-N	448.997	3.801	30	40	IHEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)ccc1Cl	107880418	QTNNZWDVTWFJTO-KTYHHSCVSA-N	438.867	3.918	30	40	IHEB	
COc1ccc(CN(C(C)C)S(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1	2297736051	ZTXPLDRVOQCFQF-UHFFFAOYSA-N	445.390	3.594	30	40	IHEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)c3ccc(Cl)cc3)S2)cc1OC	1247618	WIKCDDVPBOCQSB-QPHXDFOYSA-N	431.901	3.552	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(Cl)c3)nnc12	3294688	JEQFEHGPCDQFBF-UHFFFAOYSA-N	425.901	3.614	30	40	IHEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(Br)cc4)c(=O)n3n2)cc1	3649282	PJVRSIHJKVVNNM-ATVHPVEESA-N	440.322	3.693	30	40	IHEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(F)ccc2F)cc(OC)c1OC	13568538	JHWULLYKSOPCIW-BLLLJJGKSA-N	443.446	3.995	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)s1	16008446	ZCDZJDTWSAITCA-UHFFFAOYSA-N	438.600	3.552	30	40	IHEB	
COc1ccc([C@@H]2CCCCCN2C(=O)c2cccc(S(=O)(=O)NCCC#N)c2)cc1	24392524	BLAXANRDYDZRIW-QFIPXVFZSA-N	441.553	3.645	30	40	IHEB	
CCNC(=S)N/N=C/c1ccccc1OCc1ccc(I)cc1	34878283	BJFVDHSPBKYOEA-RGVLZGJSSA-N	439.322	3.688	30	40	IHEB	
N#Cc1ccc(C(=O)NC2CCN(C(=O)c3c[nH]nc3-c3ccc(Cl)cc3)CC2)cc1	49406874	DYEJUEHMMYMKCO-UHFFFAOYSA-N	433.899	3.636	30	40	IHEB	
C=CCc1cc(C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4ncnc4N3)CC2)ccc1OC	72395674	MYZNAWCVJVXDLP-ZWKOTPCHSA-N	431.487	3.558	30	40	IHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	101293999	JRMVPEBCXLENMA-HOGKFDNTSA-N	438.499	3.764	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1	102486613	FEJGEZPOFYHAJE-CVCLFZMUSA-N	437.492	3.695	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1	102704788	VYMFTDWYBAIULR-MRJHHRETSA-N	434.448	3.935	30	40	IHEB	
COc1cc([C@H]2NC(=S)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408731162	KWEYQRJZGZIUAE-OAQYLSRUSA-N	441.509	3.906	30	40	IHEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(OCc3ccc([N+](=O)[O-])cc3)c1)[C@H]1C=C[C@H]2CC1	409160669	HQRQFOMFRLWUND-OFMHDUHASA-N	431.448	3.705	30	40	IHEB	
Cc1cc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c(C)n1-c1ccc(F)cc1	9120805	NKJPYTIBVBDWFF-UHFFFAOYSA-N	430.439	3.824	30	40	IHEB	
C=CC/N=c1\scc(-c2ccccc2F)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	12660932	CBSJWEBXIINGHG-HFWZIYBRSA-N	426.429	3.962	30	40	IHEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1	20264688	LNXVWONZZQOYKP-NRFANRHFSA-N	426.513	3.907	30	40	IHEB	
C=CCN(CC=C)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3CCC1=CCCCC1	23882470	NSBHODQJVBWAKT-UHFFFAOYSA-N	443.555	3.624	30	40	IHEB	
C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1	32809063	IFSXKROQWFQOSV-AWEZNQCLSA-N	432.307	3.617	30	40	IHEB	
C=CCn1c(SCC(=O)NCc2ccco2)nc2scc(-c3ccco3)c2c1=O	937457	YHZSLUXWUITWOL-UHFFFAOYSA-N	427.507	3.906	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	8834071	TXEJMUVZYASFNG-GWSFVKJMSA-N	444.534	3.556	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	8919190	IUWAQKCIHHMLGL-JBCNATCCSA-N	437.496	3.748	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccco3)n2C)n(Cc2ccco2)c1C	9749109	IWICPMRDHOZMHE-UHFFFAOYSA-N	436.497	3.737	30	40	IHEB	
COC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(F)cc1F	12657277	JJTRYQUNKNZJGR-LLDHOCGFSA-N	433.480	3.960	30	40	IHEB	
CN(Cc1ccc2ccccc2c1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12896733	SFUVJPWGCJSLPQ-UHFFFAOYSA-N	447.560	3.771	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	18198030	WAMKCEXKGDBMSK-OYHNWAKOSA-N	447.451	3.619	30	40	IHEB	
O=[N+]([O-])c1ccc(S(=O)(=O)O/N=C2\c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1	22246816	RJDHZFYDZZCRDJ-FMQUCBEESA-N	425.378	3.641	30	40	IHEB	
N#Cc1ccc(NC(=O)CCN2CCN(Cc3ccc(Br)s3)CC2)cc1	22916706	DVLBQSJVDNMRCU-UHFFFAOYSA-N	433.375	3.529	30	40	IHEB	
C=CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)NCCC)C1=O	409215220	YXGYBFNHFXXTHX-GDNBJRDFSA-N	439.331	3.576	30	40	IHEB	
N/C(=N/OS(=O)(=O)c1ccccc1C(F)(F)F)c1ncc(C(F)(F)F)cc1Cl	8781460	UBNLOVZOALXPAX-UHFFFAOYSA-N	447.744	3.798	30	40	IHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc1	9067712	OUFPLJVDCFAKQP-IAMBOQNYSA-N	446.551	3.633	30	40	IHEB	
CCOC(=O)/C(C)=N\Nc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)OC3	9436151	QZMWUKJFNNPIJB-CFRMEGHHSA-N	440.525	3.649	30	40	IHEB	
C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	15214878	PFYKDKMYQRWRGF-GOTSBHOMSA-N	440.547	3.881	30	40	IHEB	biogenic,in-vitro
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C)o1	17179999	ZWZZIYSQGXWCHM-GOSISDBHSA-N	431.558	3.972	30	40	IHEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@H]1C2	61992860	COBUSKWZMSWAPG-KAVBHCITSA-N	445.003	3.989	30	40	IHEB	biogenic
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101300933	DPCALUONFOQXND-GFGLJSBJSA-N	426.991	3.912	30	40	IHEB	
COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408731375	LZXYZYFGFFAFIY-OAQYLSRUSA-N	425.441	3.742	30	40	IHEB	
COc1cc(Br)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC	8383475	VMTDWTPNWZBJID-CAOOACKPSA-N	425.195	3.729	30	40	IHEB	
N#Cc1ccc(-c2ccc(OCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)cc2)cc1	9252833	SZHABFHLODYDIE-QHCPKHFHSA-N	446.528	3.824	30	40	IHEB	
C[C@@H](OC(=O)COc1ccccc1C#N)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1	9883045	JWDFLDBMGZGDOE-GFCCVEGCSA-N	443.431	3.909	30	40	IHEB	
N#Cc1c(NCc2ccccc2)nc(N2CCOCC2)c2c1CCN(Cc1ccccc1)C2	19418276	XJIUNMSQAXRBJU-UHFFFAOYSA-N	439.563	3.960	30	40	IHEB	
C=CCn1ncc(CN2CCC(C[C@H]3CC(c4ccccc4C)=NO3)(C(=O)O)CC2)c1C	72389732	MGCMHHBPYKJLNG-OAQYLSRUSA-N	436.556	3.936	30	40	IHEB	
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc1	102374350	CSFGWLSBDAMEPS-NHFXJNLRSA-N	428.554	3.909	30	40	IHEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(I)c1O	408908416	CIKMDOJBDBPVNX-MFOYZWKCSA-N	427.198	3.750	30	40	IHEB	
Cc1c(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(O)n2c(nc3ccccc32)c1C#N	837593	MCZHZAUIHQUMOB-MZJWZYIUSA-N	436.475	3.922	30	40	IHEB	
CCOC(=O)c1cc(NC(=O)CSc2nc(C)cc(COC)c2C#N)ccc1Cl	983266	STUNQMOSHGVWSH-UHFFFAOYSA-N	433.917	3.969	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1	5045139	ZSLMLGHKHZHPGV-OAQYLSRUSA-N	425.481	3.627	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1OC	8742920	XAGXVYRECHQAGV-NRFANRHFSA-N	425.481	3.627	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	8871831	FAETWEOLEYTVOY-NRFANRHFSA-N	440.927	3.559	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc2c(c1)OCO2	9290040	LQURLXKZDJJXDB-UHFFFAOYSA-N	429.527	3.664	30	40	IHEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)c1ccc(C#N)cc1	9426809	OAAOOLOHXYVSHT-UHFFFAOYSA-N	431.521	3.549	30	40	IHEB	
Cc1sc(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)c(C#N)c1C	9730382	STPBGWYUDVACOX-UHFFFAOYSA-N	436.522	3.802	30	40	IHEB	
C=CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	15913270	RZHMJAFHJNIOQA-JOCHJYFZSA-N	432.480	3.884	30	40	IHEB	
COc1cc(Br)c(S(=O)(=O)/N=C(\O)[C@@H]2C[C@H]2c2ccco2)cc1OC	71837449	WYLNBIOOEGYBDG-NXEZZACHSA-N	430.276	3.508	30	40	IHEB	
COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccccc4C(=O)O)C3=O)n2)cc1	100005433	BQBBWPRZPCSJTJ-MOHJPFBDSA-N	435.465	3.708	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cc(OC)ccc2OC)cc1	102537509	NVACZRCMBGCJBW-HOGKFDNTSA-N	449.459	3.927	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccncc2)cc1F	102748829	PVNNISWCEVUTRB-SELCWUDQSA-N	439.468	3.929	30	40	IHEB	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@H]3[C@@H](OC(C)=O)C[C@]21C	245377191	IRONMSIMOFXUGZ-NPSPJNBXSA-N	438.520	3.945	30	40	IHEB	biogenic,in-vitro
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC	408801789	BRSIDRWAXDXSQD-MHWRWJLKSA-N	426.856	3.888	30	40	IHEB	
C#CCOc1c(Cl)cc(C[C@H]2SC(=S)N(Cc3cccnc3)C2=O)cc1OC	409149492	HVMMHAISBDDIQO-QGZVFWFLSA-N	432.954	3.727	30	40	IHEB	
N#CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409406856	RIRLMBSGUGTOKD-UHFFFAOYSA-N	425.404	3.756	30	40	IHEB	
CC(=O)Oc1cc(N(C)C)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531384856	NREVMCFRVUFRDX-WGOQTCKBSA-N	426.476	3.937	30	40	IHEB	
CC(C)Cc1nnc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)s1	2746451	OSOUXCJSYBCTLM-UHFFFAOYSA-N	426.527	3.502	30	40	IHEB	
O=C1/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	8985061	PQMSMARGEBMBNK-BSYVCWPDSA-N	430.380	3.722	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)o1	9243909	KPVWWIXBVMIUPP-NRFANRHFSA-N	432.432	3.533	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	9487863	LRVLCCZCUUZEFC-FWRKBDRZSA-N	434.970	3.574	30	40	IHEB	
C=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(OC)cc1	10438990	PFKPRWACJRDWAJ-UHFFFAOYSA-N	435.549	3.746	30	40	IHEB	
COc1cc(/C=C/C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)ccc1OCC#N	11114866	UZUOBVCIBBRDKT-SOFGYWHQSA-N	431.444	3.949	30	40	IHEB	
Cc1c(Cc2ccccc2)[nH]c(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)c1C#N	12372013	CRVJTDQXBBYHME-UHFFFAOYSA-N	429.505	3.753	30	40	IHEB	
Cc1ccc(C)c(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1	59415265	KYEMKRFJBAWDNL-HRQVHPQPSA-N	438.612	3.952	30	40	IHEB	biogenic
CCOc1cc(C#N)cc(Br)c1OCC(=O)N1CC[C@@H]2[C@@H]1[C@@H]2C(F)(F)F	101449334	RKMMQAABWDTORM-COLVAYQJSA-N	433.224	3.507	30	40	IHEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)ccc1O	104066928	HEVDTGCZBVVNNV-SELCWUDQSA-N	437.477	3.577	30	40	IHEB	
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)S/C1=N/c1ccc(OC)cc1	409233580	GMXFDDMLXLXPFY-FFMSTSLFSA-N	444.425	3.841	30	40	IHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC	9059030	AKJIVSSJUGOYCG-IBGZPJMESA-N	444.447	3.933	30	40	IHEB	
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9236067	NSHLGMOXPUMOHT-MRJHHRETSA-N	426.488	3.596	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(OC)c(OC)c1	9263314	YZHHUWRQLIQJGI-LBPRGKRZSA-N	431.543	3.724	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2[N+](=O)[O-])cc1OC	18198076	XZWSGQQLDKUBCW-JLCFBVMHSA-N	447.451	3.619	30	40	IHEB	
COc1cccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)c1	21351934	NQWQGBIFKTWALP-NTEUORMPSA-N	427.526	3.598	30	40	IHEB	
C=CCN1C(=O)S/C(=C/c2cc(I)c(O)c(OCC)c2)C1=O	33448187	MGIZEGGBMOLRPH-XYOKQWHBSA-N	431.251	3.618	30	40	IHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2)s1	102663859	LTMRDIPFPMGEOS-LNMXKIQISA-N	433.489	3.796	30	40	IHEB	
C=CCOc1ccccc1CN1CCC([C@@H]2OC(C)(C)[C@@H]3C[C@H](O)[C@@](C)(O)[C@@H]2C3)CC1	257327862	XDBDPAHEEDAJES-BCVFTJSSSA-N	429.601	3.779	30	40	IHEB	
COc1ccc2cc(C#N)c(SCC(=O)NCCc3ccc(OC)c(OC)c3)nc2c1	1354736	CLRSSKLNSWJQMT-UHFFFAOYSA-N	437.521	3.583	30	40	IHEB	
COc1ccccc1/C=N/n1c(N)c(C(=O)NC2CCCC2)c2nc3ccccc3nc21	2371887	AWDKFURVFHCCOF-VULFUBBASA-N	428.496	3.730	30	40	IHEB	
COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccnc2)C3=O)cc(OC)c1OC	8917969	UNDCCMRCTLKXLI-OCKHKDLRSA-N	433.416	3.943	30	40	IHEB	biogenic
COc1ccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)c(OC)c1OC	18197925	FEHMPLQNCVFKOF-HXPMCKFVSA-N	438.509	3.781	30	40	IHEB	
CCSc1nnc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)s1	32809599	JRHOHQRAMPYVRB-UHFFFAOYSA-N	430.515	3.625	30	40	IHEB	
Cc1cccc(C)c1-n1c(=C(C#N)C#N)s/c(=C\c2c(Cl)cccc2Cl)c1=O	34799573	OBLNYUQERRPLQC-NVMNQCDNSA-N	426.328	3.849	30	40	IHEB	
C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(OCC)ccc21	100875914	FRSLSFPFMOXBJA-FCQUAONHSA-N	426.494	3.502	30	40	IHEB	
N#Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1	222543444	UPCPSSDQHYULDX-CQSZACIVSA-N	438.336	3.904	30	40	IHEB	
CC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408730090	MYRIBVVLHNSRDK-SOVZJUJKSA-N	443.572	3.555	30	40	IHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O	409283418	RDOXZMSYFJPJEV-UHFFFAOYSA-N	431.246	3.778	30	40	IHEB	
C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1	409330099	IOJDHJDRYPAGKB-QZTJIDSGSA-N	449.580	3.925	30	40	IHEB	
N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2	3433702	WBHCYARGKJRCPM-UHFFFAOYSA-N	446.484	3.911	30	40	IHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)c1	8951530	VHZTYJKRTZNELN-NRFANRHFSA-N	435.480	3.852	30	40	IHEB	
CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1cccc(C#N)c1	9376706	HADDTTDZRQAAAW-KRWDZBQOSA-N	432.343	3.811	30	40	IHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)C1CCCCC1	9451628	JWRXGQLYYRVUMQ-NMQZXRHPSA-N	426.991	3.517	30	40	IHEB	
Cc1cc(-n2c(C)cc(C(=O)CSc3[nH]c(=O)cc(C(F)(F)F)c3C#N)c2C)no1	9643959	VERAVGXZNGAJPR-UHFFFAOYSA-N	436.415	3.944	30	40	IHEB	
COc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccco3)c3ccccc32)cc1OC	10059213	STSCHUQKNMNCNV-CFQHJMILSA-N	433.460	3.704	30	40	IHEB	
CCCCO[C@@H]1Oc2ccc([N+](=O)[O-])cc2C(=O)/C1=C/Nc1ccc(C(=O)O)c(O)c1	16639062	IJDOOLXUGBQJPT-NRFGWYQLSA-N	428.397	3.713	30	40	IHEB	
C=CCc1cc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc(OC)c1O	72392997	ZCECXXBEQBZPOR-HXUWFJFHSA-N	432.524	3.654	30	40	IHEB	
N#Cc1cnn2c1ncc1c(/C=C/Nc3ccc(I)cc3)nccc12	100919135	DNNHQNHVMGNVSF-FNORWQNLSA-N	438.232	3.837	30	40	IHEB	
CCOc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102804394	MGFKWKXTWZFXSF-GHNGSUTGSA-N	426.450	3.775	30	40	IHEB	
COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)NC1CCCCC1	226045535	SKVBXLZGXRTPSX-UHFFFAOYSA-N	427.526	3.625	30	40	IHEB	
COc1cc(/C=C2\SC(=Nc3cccc(F)c3)N(C)C2=O)ccc1O[C@H](C)C(=O)O	409008765	GJHHEALDEDMLHQ-QJLRWIRDSA-N	430.457	3.920	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1O	409068634	HLFVQYHSELEJBN-CXUHLZMHSA-N	426.856	3.758	30	40	IHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(F)cc3)c([N+](=O)[O-])c2)cc1	9183546	UHTSJGUFMRVMCW-LPYMAVHISA-N	444.444	3.989	30	40	IHEB	
COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc4c(c3)OCO4)[C@H](C(C)=O)[C@@](C)(O)C2)cc1	13116377	DXWPMPKRONMHRN-SDHOMARFSA-N	437.492	3.823	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1	102486607	FEJGEZPOFYHAJE-XZIUATRESA-N	437.492	3.695	30	40	IHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1	102542682	GWSRKDBLDLIWTQ-MOBKVPTQSA-N	430.460	3.721	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(C)o2)nc1C	102697624	GWXMCDNACKKWGB-MRPLLJTBSA-N	444.490	3.827	30	40	IHEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C)c1	409346110	MPYYEABRUDLGKT-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
COc1ccccc1NN=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O	1619385	QFHBRVCGPVXJFF-UHFFFAOYSA-N	430.489	3.828	30	40	IHEB	
Cc1cc(C)nc(/N=C(\NCCc2c[nH]c3ccccc23)NC(=O)Cc2ccccc2)n1	2232950	ZRTVAGCNXJCDAZ-UHFFFAOYSA-N	426.524	3.753	30	40	IHEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1OC	3655724	QRRWHQIOKBEDIO-LJQANCHMSA-N	447.472	3.968	30	40	IHEB	
CCOC(=O)c1cc(/C(N)=N/OC(=O)C(Cl)=C(Cl)Cl)c(C)nc1C(F)(F)F	4276655	QUOFADZRYHYPIS-UHFFFAOYSA-N	448.612	3.635	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1OC	8827820	DGMLURJGNIXRAB-KRWDZBQOSA-N	426.450	3.845	30	40	IHEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)ccc1O	8926850	WHGFFTPYUSUXIH-IBGZPJMESA-N	431.872	3.669	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	8974758	SABREFGEHVBTCU-RKRZTECPSA-N	428.526	3.537	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9186822	JGSUBLGYALSIKV-NHFXJNLRSA-N	441.484	3.650	30	40	IHEB	
CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(OC)cc4)CC3)o2)cc1	12418441	PQUTWDCQHRRUOE-UHFFFAOYSA-N	446.507	3.973	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCC	19634106	FJAISKBNFCNGLG-ONTRVFCTSA-N	441.524	3.652	30	40	IHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20263831	YQLLTIOIWLDSRZ-OAQYLSRUSA-N	426.488	3.754	30	40	IHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1csc(-c2cccs2)n1	35399831	CPCFBKFVRZVLCR-UHFFFAOYSA-N	432.552	3.595	30	40	IHEB	
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C	67913126	LXLRCWVAWYFQIU-LVNAPVJASA-N	444.612	3.864	30	40	IHEB	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1	218666893	SOOOTMFQUHOIDG-LQWHRVPQSA-N	435.929	3.742	30	40	IHEB	
C#CCOc1c(I)cc(/C=N/OCc2ccccc2C#N)cc1OC	408594053	RTHSNALIBDMGEI-WSDLNYQXSA-N	446.244	3.734	30	40	IHEB	
C#CCOc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1OC	409061093	VBKGDWCYWONPJG-CIAFOILYSA-N	443.326	3.899	30	40	IHEB	
C=CCOc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O	409355816	LOEJVSCRZSUHNG-UHFFFAOYSA-N	434.677	3.965	30	40	IHEB	
O=S1(=O)CC[C@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)C1	1777340	MVLMCFKBIXHUTR-YPKZHZFPSA-N	444.354	3.908	30	40	IHEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N=c2[nH]c3ccccc3[nH]2)c1	6101367	GCKKMKDOAFFCMR-UHFFFAOYSA-N	432.505	3.618	30	40	IHEB	
Cc1nc(=O)[nH]c(S[C@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)c1C#N	9593433	JIBICSQQTUKANH-SECBINFHSA-N	427.536	3.830	30	40	IHEB	
CCc1ccc([C@H](C)NC(=O)CN2C(=O)CS/C2=C\C(=O)c2ccccc2OC)cc1	13063200	WWRXYBGTZSFJMN-XLFQKYORSA-N	438.549	3.735	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	13552635	RJSPWXSLUXAYIO-QFIPXVFZSA-N	438.524	3.624	30	40	IHEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2	13567331	AGQVEEJNHKCCJP-KRWDZBQOSA-N	447.516	3.557	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccccn2)C1	19015884	HUHSTPACDFNLOU-AREMUKBSSA-N	427.552	3.666	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	20057702	CHUOPEDPUREZJS-NRFANRHFSA-N	426.488	3.754	30	40	IHEB	
C=CCOc1ccc2nc(C)n(-c3cccc(C(=O)NCc4ccccn4)c3)c(=O)c2c1	20745171	RJLUPSKAKCDETE-UHFFFAOYSA-N	426.476	3.584	30	40	IHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F)c1ccccc1	32505011	QKMXPJDTDPHRLE-IFLRXUOCSA-N	440.468	3.621	30	40	IHEB	
N#Cc1cccc(NC(=O)CSc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1	38486963	PZARSXQJKPKJAQ-UHFFFAOYSA-N	425.477	3.646	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1	102930030	SJMQKRNPZCWTMQ-SELCWUDQSA-N	446.297	3.526	30	40	IHEB	
CC(=O)C1=C(C(F)(F)F)N[B-](c2ccccc2)(c2ccccc2)[N+](Cc2ccco2)=C1C	195806165	NBVKTRDVLBMULA-UHFFFAOYSA-N	438.258	3.518	30	40	IHEB	
Cc1onc(-c2ccccc2Cl)c1C(=O)NCC1CCN(c2nccnc2C#N)CC1	206603827	GFEJHXGHNWWZHG-UHFFFAOYSA-N	436.903	3.612	30	40	IHEB	
COc1c(CN2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c(C)nn1C	585294656	TVKWCSQOUKECGP-NRFANRHFSA-N	432.532	3.573	30	40	IHEB	
CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NC2CCCC2)cc1	2638839	IPAVKGOGHHBRHQ-OAQYLSRUSA-N	449.536	3.981	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(OC)c(OC)c1	9178498	HSJMTMJJKYSAFH-YDJIHCHBSA-N	444.553	3.529	30	40	IHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354320	OWWZMYDFKQCXJP-QMHKHESXSA-N	449.503	3.800	30	40	IHEB	
COc1ccc(-c2nc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cs2)cc1OC	12761629	JQNYBIPPCVZAIE-UHFFFAOYSA-N	448.548	3.657	30	40	IHEB	
COc1cc(Br)cc(/C=N/c2ccc(I)cn2)c1O	16194965	AVWFNAJQMMOZRI-OMCISZLKSA-N	433.043	3.914	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1	17162694	JZZCOUIBDFEFIJ-OAQYLSRUSA-N	425.481	3.627	30	40	IHEB	
Nc1nc2n(n1)[C@@H](c1ccccc1Br)C1=C(C[C@H](c3ccco3)CC1=O)N2	18200872	ZOVGSZSDIRLJAV-BTDLBPIBSA-N	426.274	3.632	30	40	IHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2)c1	25055603	FHONRJLKXQJYRW-UHFFFAOYSA-N	433.485	3.529	30	40	IHEB	
CCOC(=O)/C(=C(C)/N=C\c1ccccc1[N+](=O)[O-])[C@H](NN=O)c1ccccc1[N+](=O)[O-]	104231278	BGJSGVFLJCBIIF-AJJVOBHESA-N	441.400	3.771	30	40	IHEB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1C	226065454	LYPFAKMGSLIDBG-UHFFFAOYSA-N	441.553	3.598	30	40	IHEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)ccc1O	408702473	DTPGFDWDADAZBX-LJQANCHMSA-N	431.510	3.856	30	40	IHEB	
CCOc1ccccc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	408741493	MHFVOSDUQOKLRX-VPNURPJOSA-N	446.326	3.614	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(OCC)c3)C2=O)cc(OCC)c1O	408858832	TUALRUXISZNPSH-XDHOZWIPSA-N	436.464	3.585	30	40	IHEB	
CCOC(=O)COc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)c1	409057232	VCAMRJZDWAOZOA-PUGVQKEDSA-N	440.477	3.561	30	40	IHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1	9302654	XHNCUUCUWOMSCJ-AWEZNQCLSA-N	429.571	3.948	30	40	IHEB	
COc1ccccc1/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1	13688340	ULCVYRHHYBTAAE-HNNXBMFYSA-N	434.315	3.706	30	40	IHEB	
N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]cnc3CN2Cc2ccc(C(F)(F)F)cc2)cc1	15676334	JGLHGMJOXBDZTE-NRFANRHFSA-N	439.441	3.543	30	40	IHEB	biogenic,in-vitro
COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O	19137958	WYBBNPHRUYSCJZ-JOCHJYFZSA-N	430.460	3.883	30	40	IHEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O	20650495	BPCMLZAYQKZXQE-OEAKJJBVSA-N	436.508	3.595	30	40	IHEB	
CCOc1ccccc1/N=C1\SC[C@@H](C)N1C(=O)Cn1nc(C)c2ccccc2c1=O	32905420	YUWCNBLGNVTQHS-HQYKYLBESA-N	436.537	3.755	30	40	IHEB	
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@H](C)CCC[C@H]4C)[nH]c(=O)c32)cc1	59816827	AVEDABZWSJCOGQ-IIDMSEBBSA-N	435.528	3.635	30	40	IHEB	
Cc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3cc(C)[nH]c3c2=O)cc1	67237217	RUEQSQBCBPYGJK-UHFFFAOYSA-N	429.505	3.933	30	40	IHEB	
COC(=O)CCC(=O)C1=C(NCCc2nc3ccccc3[nH]2)C[C@@H](c2ccccc2)CC1=O	100168953	AIDVCDDXAQKAGS-GOSISDBHSA-N	445.519	3.618	30	40	IHEB	
C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(C2CCCCC2)C1=O	100972891	PNMOXFOKFHWUEL-DUUUWJQVSA-N	431.377	3.790	30	40	IHEB	
CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)NC[C@@H]3CCCO3)c12	409148219	YNWUDJPAHZIYOO-IBGZPJMESA-N	442.515	3.962	30	40	IHEB	
COc1cc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2CCC(C)C)cc(OC)c1O	9575641	BLEPLZLYJTYWAG-GZTJUZNOSA-N	431.510	3.684	30	40	IHEB	
CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(C#N)cc2)n1C	9583075	HINVUIQZZDFGSE-FQEVSTJZSA-N	448.552	3.545	30	40	IHEB	
COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc([N+](=O)[O-])o1	15910269	DKMFHYRFBVJKKJ-HNRAKDTKSA-N	438.412	3.749	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(OCC)c2)cc1	16734351	ATMNDDBDJHJIKO-QFIPXVFZSA-N	437.492	3.875	30	40	IHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(Cl)c(Cl)c1	20219581	CXOGSCLSEFVAMI-GOSISDBHSA-N	434.323	3.918	30	40	IHEB	
Cc1cccc(Cc2cnc(NC(=O)CN3CCN(Cc4ccc(C#N)cc4)CC3)s2)c1	29119535	RDAQBHKHEJIOQQ-UHFFFAOYSA-N	445.592	3.670	30	40	IHEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(C)C)cc1	32507974	FMSVNHCVPQMACE-WNJSPFFUSA-N	442.606	3.963	30	40	IHEB	
CCOC(=O)c1nnn(/N=C\c2ccc(Cl)cc2)c1OCC(=O)c1ccc(Cl)cc1	33337960	ZHJIXRDHVVNHRH-KSEXSDGBSA-N	447.278	3.906	30	40	IHEB	
N#Cc1c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)sc2c1CCCCC2	34854129	FMFDXZQBDUNVMR-UHFFFAOYSA-N	439.541	3.558	30	40	IHEB	
C#CCOc1ccc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc1OCC	57760529	ZPKPGNKHUHJHBA-NRFANRHFSA-N	444.535	3.622	30	40	IHEB	
N=C(N/N=C/c1ccccc1O)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O	102104371	PQUFGJUBXHHMJM-XUMUCCENSA-N	437.308	3.623	30	40	IHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O	102857358	KIKPCDZEPHDSJC-IXCJUEIHSA-N	443.883	3.655	30	40	IHEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccc(Cl)cc4C=C[C@H]3[C@@H]2C1=O	248136059	MXSBLONLZBEEEB-CMOCDZPBSA-N	448.906	3.603	30	40	IHEB	
COc1cccc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O[C@@H](C)C(=O)O	409227862	SEIQNUUGHCYTIJ-DFGJSJTJSA-N	427.335	3.920	30	40	IHEB	
CCOc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409305056	LQFKZFGTDICMPS-UHFFFAOYSA-N	429.318	3.814	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)c1	6176906	VNSXIHCHNYGLLH-QFIPXVFZSA-N	446.459	3.583	30	40	IHEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1	8300685	IPUHKPLZBHMYNK-GVAUOCQISA-N	441.579	3.967	30	40	IHEB	biogenic,in-vitro
COC(=O)COc1ccccc1/C=C1\CC/C(=C\c2ccccc2OCC(=O)OC)C1=O	8397801	ZUWPJAYGNODVPR-IWGRKNQJSA-N	436.460	3.620	30	40	IHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(CC)CC)cc1	8920842	TXMVLYSJQGNLEH-HOGKFDNTSA-N	438.524	3.998	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	9272510	KDPHSEFCTODMJU-IRLDBZIGSA-N	437.492	3.851	30	40	IHEB	
CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2O)sc2c1CCN(C)C2	9348164	QYHLBPVKYPXIDE-UFFVCSGVSA-N	433.486	3.676	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1	13552665	JOICBTRMQBQOHS-FQEVSTJZSA-N	428.916	3.879	30	40	IHEB	
C=CCN1C(=O)N[C@@H](c2cccc(OCc3ccccc3)c2)C(C(=O)OCCOC)=C1C	23219177	RJHDVZMKYIVRFS-QHCPKHFHSA-N	436.508	3.982	30	40	IHEB	
Cc1cc(N2CCC(NS(=O)(=O)c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	24770384	UIWYSHOSTYRQTF-UHFFFAOYSA-N	445.548	3.615	30	40	IHEB	
CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccccc1	100975317	YQADSQVQLSUGDV-OIKXUCPJSA-N	431.564	3.738	30	40	IHEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nc(C)c(C)s2)[C@H]1c1cccnc1	102736007	AJPSSKNTPHJDLA-GHNGSUTGSA-N	439.468	3.929	30	40	IHEB	
C=CCN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(OC)c(Br)c1	224884554	WKBPJSPGTOHGMA-UHFFFAOYSA-N	427.276	3.747	30	40	IHEB	
N#CCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1	225740984	AFILFKVZVXXEAZ-UHFFFAOYSA-N	435.530	3.978	30	40	IHEB	
CC(C)(C)OC(=O)[C@@H]1[C@H](c2ccc(C#N)cc2)c2c(OC(C)(C)C)n[nH]c2C[C@@]1(C)O	226760163	QAVITJVFLRRINX-YIGJPRQDSA-N	425.529	3.856	30	40	IHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4Cl)n(C(C)C)c3nc12	8770732	HKBGDNLYXKBUPA-NHFJDJAPSA-N	431.883	3.805	30	40	IHEB	
N#CCc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1	22387414	AEQFQIRPLBXPMQ-UHFFFAOYSA-N	429.498	3.787	30	40	IHEB	
Cc1nnc(S)n1/N=C/c1cc(C)n(-c2ccc(I)cc2)c1C	36289607	WJHFMNJTYQLFRW-GIJQJNRQSA-N	437.310	3.770	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1S(=O)(=O)N1CCCC1	40268370	FHDJKLRTOWKPCE-UHFFFAOYSA-N	430.461	3.650	30	40	IHEB	
C#CCOc1cccc(CN2CCN(c3c(F)cccc3[C@@H](O)c3ccccn3)CC2)c1	72340722	APAMVTQJMPCJTF-AREMUKBSSA-N	431.511	3.637	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102875493	MKAXZLCOWTZCBZ-JBCNATCCSA-N	435.455	3.543	30	40	IHEB	
CC1([C@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32/C=N/O)OCCO6)OCCO1	118918201	OQYPQCQNRCWUEG-IYEFMPLBSA-N	449.588	3.562	30	40	IHEB	
CCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1	226071375	QSBSZWKVBNXKFV-UHFFFAOYSA-N	447.944	3.553	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1	408614264	AJEHMAJSQAUZAQ-ZDUSSCGKSA-N	432.307	3.901	30	40	IHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC	408983355	LODCXWVLIUCQHO-YBEGLDIGSA-N	426.856	3.888	30	40	IHEB	
C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409296294	SSGFICXQNJHLDR-UHFFFAOYSA-N	443.257	3.823	30	40	IHEB	
COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCC#N	2772276	LYVVRYUNHKIXBN-UHFFFAOYSA-N	445.212	3.665	30	40	IHEB	
CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	6162455	DJXNIOUBZDVSAN-XWRIVVANSA-N	441.524	3.652	30	40	IHEB	
C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc3c(c2)OCCO3)cc1OC	9253472	OJPRAJDNAQIPIC-HXUWFJFHSA-N	439.508	3.853	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(F)c3)N(C)C2=O)cc1	9850831	QGEZTGRZZWNTAY-JOGXUEJDSA-N	429.473	3.593	30	40	IHEB	
COc1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1	19913573	KLEPRYRYQKKFSR-UHFFFAOYSA-N	425.554	3.942	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c1	102541312	VMQWFXXKCKSYPZ-YDJIHCHBSA-N	428.916	3.722	30	40	IHEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3)ccc2O1	102771382	ZQJSTVBQLVGSRC-DTHYWBCPSA-N	443.503	3.719	30	40	IHEB	
NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)cc1	408800429	PGUZQVPNFZQRTM-CFRMEGHHSA-N	443.912	3.756	30	40	IHEB	
C=CCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C	1888994478	JNBRGRJWPCEDAU-JEDDDWAOSA-N	447.660	3.666	30	40	IHEB	
C=CCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2sc3c(c2c1=O)CCC3	9691836	IWPAWESTEWWPHZ-UHFFFAOYSA-N	428.583	3.567	30	40	IHEB	
COc1ccc(-c2csc(C3=C(N)N([C@@H](C)CCc4ccco4)CC3=O)n2)cc1OC	13693443	ROAPFGGEPRXYQZ-AWEZNQCLSA-N	439.537	3.954	30	40	IHEB	
O=C(O)COc1ccccc1/C=C1\S/C(=N\c2ccc(Br)cc2)NC1=O	15015929	GLYGFBCTTKLYGA-DHDCSXOGSA-N	433.283	3.804	30	40	IHEB	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(O)cc2)c1	27662444	GMHJHBXOZBXRPJ-JOCHJYFZSA-N	431.492	3.874	30	40	IHEB	
C#CCOc1ccc(CN2CCN(c3ccccc3[C@@H](O)c3nccs3)CC2)cc1OC	57744248	DUQFWWYNQACKRN-XMMPIXPASA-N	449.576	3.568	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	78549939	PDBDYNOKIOFMMU-HXUWFJFHSA-N	440.452	3.608	30	40	IHEB	
C[C@@](C#N)(COc1ccc(F)c(F)c1)NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1	79071958	MUHIQXHCIHXQHX-JOCHJYFZSA-N	444.438	3.567	30	40	IHEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(F)cc1	100914913	DUKLYTACAROTGN-JBACZVJFSA-N	448.450	3.823	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1	102550518	QGQPFIZUGYEUCT-ZHHPLPSFSA-N	444.487	3.729	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1F	102741138	NBTRWGGOYVKOEB-LFVOPCPISA-N	441.484	3.604	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102798602	ZMTGUQQHDSLYMQ-YDJIHCHBSA-N	434.404	3.818	30	40	IHEB	
Clc1cccc(Nc2nc3nonc3nc2N/N=C/c2cc3c(cc2Cl)OCO3)c1	408735919	YLUULTPNJRZAJR-QPSGOUHRSA-N	444.238	4.238	30	40	IHEB	
Cc1ccc(C)c(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408742134	POAKXWISEDUXAH-SBUZPKSBSA-N	430.327	3.832	30	40	IHEB	
COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)Nc1ccccc1C	9235315	FPISTFVYUINRAF-DHRITJCHSA-N	430.464	3.941	30	40	IHEB	
COc1ccc(/N=C2\S/C(=C\c3ccc(O[C@@H](C)C(=O)O)c(OC)c3)C(=O)N2C)cc1	18265175	LRLKXDRTPVRNAY-YOZGCZRKSA-N	442.493	3.790	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cc[nH]n2)C1	19015766	OSFDBQPEKNMBQL-AREMUKBSSA-N	428.536	3.844	30	40	IHEB	
CCNC(=O)COc1ccc(/C=C2/COc3ccc(Br)cc3C2=O)cc1OC	96973236	VUMKXJUKGUESPF-ZSOIEALJSA-N	446.297	3.631	30	40	IHEB	
O=C1[C@H]2C[C@@H]3[C@@H](C[C@H]2C(=O)N1O)[C@]1(Cl)C(Cl)=C(Cl)[C@]3(Cl)C1(Cl)Cl	100934378	AYXHIMBFYSLOGV-KZOAPXGKSA-N	439.937	3.849	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCn3ccnc3)c(=N)c1[C@H]2c1ccccc1	101125644	MGCHVSWLFMQMJQ-FQEVSTJZSA-N	429.524	3.817	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1	102798918	AZESUJOLMNYFNN-UYAGBXLBSA-N	427.884	3.949	30	40	IHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102878777	YHSZTULQMVYRNP-HVESIFNPSA-N	436.449	3.689	30	40	IHEB	
O=C(/N=C1/N=C2C=CC(Cl)=CN2Cc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	103436847	YOUZDOSHGXRZHU-FCDQGJHFSA-N	437.799	3.954	30	40	IHEB	
CN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(CC#N)cc2)S1(=O)=O	219179083	BWZCRQKBFHDJPB-UHFFFAOYSA-N	429.501	3.930	30	40	IHEB	
C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224790970	UTXMLOFUFXEUIW-UHFFFAOYSA-N	426.878	3.955	30	40	IHEB	
CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCC(N)=O	409233122	QOCHFVLXDTXQBT-VCHYOVAHSA-N	445.928	3.803	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(F)cc1	409339763	XZICGTQXSHLKIX-UHFFFAOYSA-N	439.516	3.572	30	40	IHEB	
C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(OC)cc1	1388708	AQWBPGOGCRRTSW-UHFFFAOYSA-N	435.855	3.991	30	40	IHEB	
C=CCn1c(SCC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)nnc1C1CCCCC1	12774666	YPUTUMJHFFXOQV-OAQYLSRUSA-N	439.629	3.995	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1F	13731586	FCZOISWEOSJNQS-IBGZPJMESA-N	441.484	3.761	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)cc1F	13735180	KGUSBTFOHWDKFN-FQEVSTJZSA-N	430.451	3.503	30	40	IHEB	
Cc1cc(=O)[nH]c(N/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)n1	15587625	NRDCCSGWCWKDRV-KEBDBYFISA-N	447.280	3.536	30	40	IHEB	
O/C(CN1CCN(C/C(O)=N/c2cccc(F)c2)CC1)=N\CCc1c[nH]c2ccccc12	22921790	QZABTONNENDONU-UHFFFAOYSA-N	437.519	3.712	30	40	IHEB	
C=CCn1c(SCc2nnnn2C2CC2)nc2scc(-c3cccs3)c2c1=O	32754386	IORWPQFGZYNQNJ-UHFFFAOYSA-N	428.568	3.986	30	40	IHEB	
COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)cc(OC)c1OC	40286247	JTGZBVSZTOEQPV-OAQYLSRUSA-N	445.479	3.708	30	40	IHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)c1ccccc1	100904137	CULCZRACWCOTSQ-WOWGLZSGSA-N	440.468	3.621	30	40	IHEB	
C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(OC)c(OC)c1	224812741	LROHSPYUQDYFPH-UHFFFAOYSA-N	430.295	3.987	30	40	IHEB	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O	9036211	IBSHIRMRZBWCHY-FGEXJBCWSA-N	438.439	3.653	30	40	IHEB	
CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	9065922	BJJQQYNADLBUMX-LIRRHRJNSA-N	429.494	3.610	30	40	IHEB	
COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)c1	13568601	CYKMHCATWYTOIQ-CRAIPNDOSA-N	437.492	3.725	30	40	IHEB	
N#Cc1c(SCC(=O)NCc2ccc(Cl)c(Cl)c2)sc2c(O)cc(=O)[nH]c12	13568711	CPYUDHAGJBACPB-UHFFFAOYSA-N	440.333	3.882	30	40	IHEB	
C=CCn1c(-c2ccc(C(C)(C)C)cc2)nn(CN(C)[C@@H]2CCS(=O)(=O)C2)c1=S	14286353	GAOYDGBSSUJSAB-GOSISDBHSA-N	434.631	3.641	30	40	IHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc([N+](=O)[O-])cc1	20150027	LVIFRBZZSUNPMJ-NRFANRHFSA-N	449.463	3.871	30	40	IHEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2cccs2)nc1C	102863583	OLWMAARCGJQCMY-MRPLLJTBSA-N	444.490	3.909	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1C	408590232	OGZWSJPYSBPETH-ZCFGWADPSA-N	444.491	3.698	30	40	IHEB	
C=CCN1CCN(C(=O)c2cccc(OC)c2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	585169031	UGMUICQUBSSPBG-RUZDIDTESA-N	441.531	3.839	30	40	IHEB	
C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1	2248386	JFFXRRQNLOGRDM-NRFANRHFSA-N	425.536	3.998	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[C@H](C)CC3)cc1	2476101	BGWUKLOCKNLOGA-OAHLLOKOSA-N	431.583	3.883	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccccc1F	9043498	BIANPVWEHVNSMD-HOGKFDNTSA-N	440.515	3.988	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(CC)cc2)nc2cc(C(=O)O)ccc2c1=O	9587300	QYDNQODSMGYPPT-AWEZNQCLSA-N	437.521	3.962	30	40	IHEB	
C=CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3Cc2ccc3c(c2)OCO3)cc1OC	12419311	DCARVGRKSAJUEY-KRWDZBQOSA-N	433.464	3.708	30	40	IHEB	
COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	15894481	PENICLBLZCPIGF-JSJMYKNQSA-N	442.990	3.530	30	40	IHEB	
CC(C)(C)c1nnc(N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)[nH]c1=O	16776924	RALRXVTXHMQAHU-FSJBWODESA-N	425.876	3.781	30	40	IHEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20227536	ZJOZKBDXYXASRW-QFIPXVFZSA-N	438.499	3.921	30	40	IHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@@]132	59410099	DCWPIVNDHLQYHM-XHWGUPKXSA-N	445.003	3.987	30	40	IHEB	biogenic
C=CCn1cc(CN2CCC(C[C@@H]3CC(c4ccccc4C)=NO3)(C(=O)O)CC2)c(C)n1	72389727	OBZUYSRYBWTKGN-NRFANRHFSA-N	436.556	3.936	30	40	IHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccnc1	102741826	NPTMFFIXRPGRFD-IBOXJLQUSA-N	442.884	3.530	30	40	IHEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OCC)c2)C1=O	113830855	BEAFZRINMQFMGZ-SFQUDFHCSA-N	440.883	3.966	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O	409294934	PTJNHBLVWOGFHD-UHFFFAOYSA-N	436.693	3.971	30	40	IHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC#N	409405550	OJJAQAATJFNVSN-UHFFFAOYSA-N	440.459	3.865	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	9272873	KDPHSEFCTODMJU-UNMCSNQZSA-N	437.492	3.851	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(Cl)cc1	9969617	IUSZINPSURETBD-RBZFPXEDSA-N	427.884	3.888	30	40	IHEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(Nc2nc(C(F)(F)F)nc3ccccc23)c1	12534451	UVFBLQUPGNHKRE-UHFFFAOYSA-N	435.431	3.863	30	40	IHEB	
N#CCCN(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)c1ccccc1F	12801962	RFCCTCUABKOAAF-UHFFFAOYSA-N	432.484	3.994	30	40	IHEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1	13471098	QYYFJCSVYHKMBF-NNWRFLSQSA-N	444.487	3.992	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2[N+](=O)[O-])cc1OC	18198079	XZWSGQQLDKUBCW-PEBXRYMYSA-N	447.451	3.619	30	40	IHEB	
C[C@@H](C#N)CN(C)C(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1	32928122	FICXCUVOTGSLIT-AWEZNQCLSA-N	430.302	3.698	30	40	IHEB	
COc1cc(C(=S)N2CCOCC2)c(Br)cc1OCc1ccccc1C#N	35304364	MEMOIVMLWUARQM-UHFFFAOYSA-N	447.354	3.916	30	40	IHEB	
CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)C[C@H]1COc2ccccc2O1	37477394	CMUKOSAVMJJHKK-CVEARBPZSA-N	425.554	3.845	30	40	IHEB	
COCCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c([N+](=O)[O-])c2)C2=C1CCCC2=O	409037498	NTRKJFIXAAXUEJ-UHFFFAOYSA-N	426.469	3.750	30	40	IHEB	
C#CCOc1ccc(C[C@H]2SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1OC	409146828	UWCPFIIBRQVAAU-HXUWFJFHSA-N	427.547	3.687	30	40	IHEB	
COc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC#N	409329436	FVCGDPGWIBRIMY-LICLKQGHSA-N	427.463	3.912	30	40	IHEB	
C#C[C@](C)(CC)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O	3623225	LFMCBPHWKPJWDD-MRXNPFEDSA-N	427.092	3.850	30	40	IHEB	
CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)cc1	8974839	ROZJADYRGGITSD-HXUWFJFHSA-N	427.464	3.982	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OCC)cc3)ccc21	9166968	QZOJDNPCJZSLFX-UHFFFAOYSA-N	430.526	3.824	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cnccn1	9190829	SNCLCMSYSIFQKP-UHFFFAOYSA-N	445.346	3.723	30	40	IHEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCC=C)c(OC)c1	16734966	GJYIPLNMDNEQHR-HXUWFJFHSA-N	428.510	3.639	30	40	IHEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1C	20309913	UQRAUJLYXCCLGK-HXUWFJFHSA-N	428.916	3.802	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN3c4ccc([N+](=O)[O-])cc4C[C@@H]3C)nc12	24654637	NOSLBIPBFQXPIN-AWEZNQCLSA-N	448.508	3.683	30	40	IHEB	
CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cc(Cl)c3c(c2)OCCO3)C1=O	96920000	XYURFPSOFIWBMA-LFIBNONCSA-N	427.840	3.938	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1	101287945	SRHJQMSPAHQLST-ZHHPLPSFSA-N	443.503	3.960	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12	409404484	DBAZDRUSWAQBJK-BSWISCRUSA-N	440.459	3.739	30	40	IHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1Br	6886408	SMIODVSMKAWCIX-WJDWOHSUSA-N	441.281	3.989	30	40	IHEB	
N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)sc2c1CCCC2	9042002	BDHJZIIJBCZMHT-UHFFFAOYSA-N	447.545	3.851	30	40	IHEB	
CCOc1ccc(-c2nnc(SCC(=O)N(C)CCC#N)n2-c2ccccc2F)cc1	9368745	OIJXOOCCSGJHNT-UHFFFAOYSA-N	439.516	3.936	30	40	IHEB	
C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-])c1ccco1	9713588	YRCCGQZASBHGOX-UDWIEESQSA-N	444.425	3.523	30	40	IHEB	
COc1ccccc1[C@@H]1C(C(=O)c2c[nH]c3ccccc23)=C(O)C(=O)N1CCCN(C)C	13683746	NJNWMBTYQKDWDU-JOCHJYFZSA-N	433.508	3.707	30	40	IHEB	
CCc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	20814428	VTFYGFCBKVZCDZ-UHFFFAOYSA-N	435.597	3.886	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1	100213089	JDPCIBBAUGXNEA-IJCFDHGGSA-N	429.473	3.593	30	40	IHEB	
C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC)C2=O)cc1OC	409075890	YXZBWAVVTWYTLU-LCYFTJDESA-N	445.278	3.921	30	40	IHEB	
CCOC(=O)c1sc(NC(=O)CSc2nc3cc(OC)ccc3cc2C#N)nc1C	13509451	LPTJYZJLOZNJJV-UHFFFAOYSA-N	442.522	3.788	30	40	IHEB	
CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2	17268864	MBHSXBNWLBGUBS-DIFFPNOSSA-N	425.510	3.954	30	40	IHEB	
CCOc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)CC1	36308244	AWEXBEURASQCIE-QGZVFWFLSA-N	438.597	3.904	30	40	IHEB	
C#CCN(C[C@H]1CCCO1)C(=O)N[C@H](C)c1cccc(NC(=O)Cc2ccccc2F)c1	72268219	SDXSVHFEDGWATC-XMSQKQJNSA-N	437.515	3.892	30	40	IHEB	
CN(C)c1nc(N/N=C/c2cc([N+](=O)[O-])ccc2Cl)nc(Nc2ccc(F)cc2)n1	8872936	FDMZJZAVIYYQHI-UFFVCSGVSA-N	430.831	3.828	30	40	IHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccsc3)c([N+](=O)[O-])c2)cc1	9335479	WHCCMCAWOYYVOW-YBFXNURJSA-N	432.483	3.912	30	40	IHEB	
C=CCN1C(=O)[C@@H]2[C@@H]3C=C(C)c4cc(C)ccc4N3[C@H](C(=O)c3cccc(OC)c3)[C@@H]2C1=O	13686740	ZJOZCNSKFUTVCG-KEZOAJOQSA-N	442.515	3.648	30	40	IHEB	
C=CCC1(CC=C)CCN1C(=O)[C@H](C)N1CC2(CCOCC2)Oc2ccc(C)cc2C1=O	19218635	PINDLMCZOCXHKN-FQEVSTJZSA-N	438.568	3.891	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	31907772	CXVKCRYQYPVHAA-RORWIDQYSA-N	443.506	3.750	30	40	IHEB	
COCc1cc(C)nc(N/N=C\c2cc(Br)c(OCC#N)c(OC)c2)c1C#N	32109666	YPCGKTCQOJUWGA-RMORIDSASA-N	444.289	3.528	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1	102880011	WQGHMMXXUYJSLD-PLXCXRCESA-N	427.884	3.732	30	40	IHEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1cccc(Cl)c1	218667057	SOOOTMFQUHOIDG-WFXMLNOXSA-N	435.929	3.742	30	40	IHEB	
Oc1c(Br)cc(/C=N/Nc2nc3ccccc3[nH]2)c(O)c1Br	409047858	NNEVYLKFDCVSIJ-UBKPWBPPSA-N	426.068	3.945	30	40	IHEB	
CN(Cc1cccc(C#N)c1)C(=O)[C@H]1CC[C@H](C(=O)N(C)Cc2cccc(C#N)c2)CC1	540877482	ZOJURNGAAJNWRW-RQNOJGIXSA-N	428.536	3.853	30	40	IHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	2272314	VXDPGOLZTNESPE-QRWLVFNGSA-N	434.448	3.843	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1	13845597	WXAHSLQXSAZYEO-UHFFFAOYSA-N	440.525	3.791	30	40	IHEB	
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCc4ccccn4)cc3)c(=O)c2c1	20717684	RVFWTMCAIORBHS-UHFFFAOYSA-N	440.503	3.974	30	40	IHEB	
CCOc1cc(/C=N/n2c(CC)n[nH]c2=S)ccc1OCC(=O)Nc1ccccc1	57618224	GOVGRYWKTCYRAG-LPYMAVHISA-N	425.514	3.801	30	40	IHEB	
C=CCn1cc(CN2CCC(C[C@H]3CC(c4ccccc4C)=NO3)(C(=O)O)CC2)c(C)n1	72389728	OBZUYSRYBWTKGN-OAQYLSRUSA-N	436.556	3.936	30	40	IHEB	
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@]12C	79044810	VWUYCCFTZNMQOR-JMKMKAIISA-N	444.499	3.597	30	40	IHEB	biogenic
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1	2231989	DAHPHPMNHHUKHJ-SFHVURJKSA-N	446.530	3.619	30	40	IHEB	
C=CCN1C(=O)/C(=C\c2c(N3C[C@H](C)C[C@@H](C)C3)nc3ccccn3c2=O)SC1=S	8927668	RQRHPFHHSMZNEH-DSWHRGLISA-N	440.594	3.564	30	40	IHEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC	9044751	LGQRMASKZLFQDJ-HXUWFJFHSA-N	443.463	3.591	30	40	IHEB	
COc1ccc(/N=C2\S/C(=C/c3ccc(O[C@H](C)C(=O)O)c(OC)c3)C(=O)N2C)cc1	9261604	LRLKXDRTPVRNAY-GZEKILSVSA-N	442.493	3.790	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cccs1	9271349	IWGPDUCBWRKMQW-GROYHEBESA-N	433.599	3.975	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)[nH]2)n(C[C@H]2CCCO2)c1C	10217199	CYHOQERVPHQUMZ-CQSZACIVSA-N	442.570	3.733	30	40	IHEB	
CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4OC)nc3C#N)CC2)cc1	12418491	MLHYCGTWVVYIPV-UHFFFAOYSA-N	432.480	3.583	30	40	IHEB	
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@@H](C)[C@@H]2[C@H]1O	20466562	OJKGIBYPXMQRMV-PWPMMBIBSA-N	445.648	3.883	30	40	IHEB	biogenic,in-vitro
CN1/C(=C\C(=O)COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)C(C)(C)c2ccccc21	32945084	DACODFIOESWHDW-RNLRLKOUSA-N	446.547	3.501	30	40	IHEB	
C=CCn1c(COc2ccccc2F)nnc1SCCS(=O)(=O)c1ccccc1	40024289	KIKLIPDLANPESQ-UHFFFAOYSA-N	433.530	3.748	30	40	IHEB	
COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCc1cccc(C(=O)O)c1	59249740	RQRVVHHTQSDTHK-DHRITJCHSA-N	430.416	3.603	30	40	IHEB	
C[C@H](OC(=O)c1[nH]nc(-c2ccccc2)c1Br)C(=O)Nc1cccc(C#N)c1	84069966	VJNDMWQKGYBDMV-LBPRGKRZSA-N	439.269	3.895	30	40	IHEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318180	PRPJQCBLXLPMPG-SJYAKKJOSA-N	448.997	3.801	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C	102537748	BPUNXADZRYOOPS-NHFXJNLRSA-N	428.916	3.640	30	40	IHEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(F)cc1	102645987	ZEHYJJVBOMQJCZ-YDJIHCHBSA-N	433.395	3.751	30	40	IHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OCC	408800518	NJNHPEMFICCAKQ-NTCAYCPXSA-N	426.856	3.970	30	40	IHEB	
COc1cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)ccc1OCC#N	408989369	KMCZCKRXVBKZTE-MFOYZWKCSA-N	443.868	3.841	30	40	IHEB	
CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1[N+](=O)[O-]	409059880	YEVHKXACCYZEQI-OUYOUGTCSA-N	427.438	3.926	30	40	IHEB	
C=CCN(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	3329727	FCLDMRSOROGLCS-UHFFFAOYSA-N	427.353	3.529	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(OC)c(OC)c1	9263316	YZHHUWRQLIQJGI-GFCCVEGCSA-N	431.543	3.724	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)C)cc1	9436854	NUBSRWCFCJCNJN-JOCHJYFZSA-N	437.492	3.806	30	40	IHEB	
C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)c2C#N)C1	10186982	ZTNLKDUNZUDMMD-IUODEOHRSA-N	435.596	3.598	30	40	IHEB	
COc1ccc(C(=O)/C=C\c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c(OC)c1	34828072	YZVXCMKDLQSXCI-YWEYNIOJSA-N	426.454	3.788	30	40	IHEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	102514088	KBLQTGOWTKPALF-HOGKFDNTSA-N	446.434	3.614	30	40	IHEB	
Cc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc2c(c1)OCO2	409138709	GWSSBQZXTAFNDL-UHFFFAOYSA-N	427.416	3.535	30	40	IHEB	
CCOc1ccc(/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)cc1OC	2271314	CAOMEOPJTAEDSM-AUEPDCJTSA-N	441.285	3.930	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1F	2624177	RFWYCHLMBWOXRG-UHFFFAOYSA-N	426.473	3.772	30	40	IHEB	
Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)Nc3sccc3C#N)c2Cl)cc1	9128266	HRTWBKUWPAEULZ-UHFFFAOYSA-N	428.901	3.930	30	40	IHEB	
C#CCN1C(=O)[C@@](O)(CC(=O)/C=C/C=C/c2ccccc2)c2cc(Br)ccc21	10059134	HBTYZSWKAYJNKB-IEJUIEFYSA-N	436.305	3.845	30	40	IHEB	
N#Cc1c(COC(=O)[C@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)cn2ccccc12	32922179	ZKQQLMNTZBZEHG-KRWDZBQOSA-N	443.381	3.806	30	40	IHEB	
COc1ccc([C@@H](C#N)N2CCN(C(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)CC2)cc1	49574696	SXJJYCHRRXJGOO-OAQYLSRUSA-N	446.463	3.886	30	40	IHEB	
C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1	408702971	LFUJCXYCRYUFDU-UHFFFAOYSA-N	444.553	3.933	30	40	IHEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC	9216246	LPGUYRMZMUMNSZ-FQEVSTJZSA-N	443.463	3.591	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1	9425220	NUBSRWCFCJCNJN-QFIPXVFZSA-N	437.492	3.806	30	40	IHEB	
Cc1nc(Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cs1	9767588	XJFYLUXTBOLABM-UHFFFAOYSA-N	431.568	3.968	30	40	IHEB	
CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2	17268842	HVRNRWYWGVMDRO-GTNSWQLSSA-N	427.526	3.939	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2cnccn2)C1	19235524	UUAQTHLKKMFRSN-MHZLTWQESA-N	440.547	3.829	30	40	IHEB	
COc1ccc(CN/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1	20558931	HTOPHVACYSOFFS-XQNSMLJCSA-N	434.517	3.859	30	40	IHEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O	409126873	BVDWVAOKGODHRK-GZTJUZNOSA-N	429.835	3.575	30	40	IHEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1c(Cl)cccc1Cl	2150379	YLPYYPUZMITARE-DYBMTSPVSA-N	427.291	3.604	30	40	IHEB	biogenic
Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1	3284175	NLCMOMXDJJWCRR-UHFFFAOYSA-N	433.464	3.974	30	40	IHEB	
N#Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1	3355257	DNZWNSAYIFGHHW-UHFFFAOYSA-N	426.505	3.991	30	40	IHEB	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1F	6155961	VCPRVIHAABSKBX-WIYYLYMNSA-N	431.485	3.517	30	40	IHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2	9124037	PJHWKXCJFRNXOK-GOSISDBHSA-N	438.436	3.836	30	40	IHEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc1C	9222241	HFRHZFITAZRUFQ-BYNJWEBRSA-N	439.519	3.843	30	40	IHEB	
C=CCN(C(=O)c1cccc(S(=O)(=O)N(C)OC)c1)c1nc(-c2ccccc2)cs1	9963706	AWVKGZUMNOMAPJ-UHFFFAOYSA-N	443.550	3.825	30	40	IHEB	
COC(=O)c1ccc(N/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1	13574702	TVLXNHPOCUMVHT-DAFNUICNSA-N	443.419	3.600	30	40	IHEB	
Cc1cc(C)nc(N/C(=N/C(=O)c2ccccc2N)NCCc2c[nH]c3ccc(F)cc23)n1	14730278	SUUGQCKUCOXWOD-UHFFFAOYSA-N	445.502	3.737	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2ccn(C)n2)C1	19290901	XFWKSFULCSOYKU-HHHXNRCGSA-N	442.563	3.854	30	40	IHEB	
N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1	38653588	NWUGVZUEOLJEQJ-UHFFFAOYSA-N	432.455	3.507	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102806304	ZZDRLHGVQSWUFI-YDJIHCHBSA-N	449.419	3.916	30	40	IHEB	
Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1	1870536	VFUQIYKEAGPVBL-DHRITJCHSA-N	443.467	3.630	30	40	IHEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)c1cccc(N2C(=O)CCC2=O)c1	9958785	IQGOFNXMMRLTFN-UHFFFAOYSA-N	443.253	3.592	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1	10433957	HSFFFXJRVNJLMX-CQSZACIVSA-N	438.933	3.707	30	40	IHEB	
Clc1ccccc1/C=N/n1c(-c2ccccc2)cs/c1=N\CCN1CCOCC1	12311906	GQAOMAIMUFOUJX-WVFSLUGESA-N	426.973	3.985	30	40	IHEB	
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2ccccc2-c2cccc(F)c2)C1=O	19015557	KYRYBUSHWVKFHA-ZJSXRUAMSA-N	436.527	3.687	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2cnccn2)C1	19015932	FAIUJOBCMLVPGY-SANMLTNESA-N	444.510	3.660	30	40	IHEB	
Cc1ccc([C@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	20191309	VCYXYLKQPVBDTA-MMNRIACYSA-N	446.547	3.695	30	40	IHEB	
CN(CCO)c1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1	23883052	ZKPKMKSHWACWBX-VFCFBJKWSA-N	426.564	3.837	30	40	IHEB	
N#Cc1ccc(NC(=O)CCSc2nnc(N3CCCCC3)n2Cc2ccco2)cc1	24865395	JKEDWTPHKBAHGE-UHFFFAOYSA-N	436.541	3.902	30	40	IHEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)c1	32503841	JQZXXROOPGQTQE-RRQHQGNBSA-N	448.997	3.801	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1	33785378	XQXIIYDDWCIRTG-RWEYRTKBSA-N	429.488	3.780	30	40	IHEB	
COc1ccc(NC(=O)N2CCCN(c3nc4cc5c(cc4cc3C#N)OCO5)CC2)cc1	35292147	JESXDGQCIPDIKK-UHFFFAOYSA-N	445.479	3.588	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1	102369286	GLLUVSGPEJEFLX-HOGKFDNTSA-N	446.507	3.577	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1	102369304	JMGIYKIAUKBQGY-MOBKVPTQSA-N	429.476	3.886	30	40	IHEB	
CCN1C(=O)/C(=C\c2cccc(OCC(=O)OC)c2)S/C1=N\c1cccc(C(=O)O)c1	409056068	GBXXYDHRRWSOHB-ZDQJFFFYSA-N	440.477	3.561	30	40	IHEB	
C=CCN1C(=O)N/C(=C\c2cc(C)n(-c3ccc(I)cc3)c2C)C1=O	409123716	IHCJWQXTLAVQMT-BOPFTXTBSA-N	447.276	3.777	30	40	IHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)[C@H]2C[C@H]2c2ccc(F)c(F)c2)cc1	584906794	RNROYTQVTVRROJ-PALZUFLKSA-N	433.480	3.520	30	40	IHEB	
CCc1c(C)sc(N[C@@](NC(=O)Cc2ccccc2)(C(=O)OC)C(F)(F)F)c1C#N	2322207	AKWQNHIXMIENFW-IBGZPJMESA-N	439.459	3.693	30	40	IHEB	
C=CCOc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1OCC	7541335	MJDVHOWZVFWYGB-UHFFFAOYSA-N	425.558	3.898	30	40	IHEB	
CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)c(C#N)c1C	9308280	KIQCZVXDRJVCBW-UHFFFAOYSA-N	427.511	3.621	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(F)c3)N(C)C2=O)cc1	9850830	QGEZTGRZZWNTAY-PJXFJRINSA-N	429.473	3.593	30	40	IHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC[C@H]2CCCO2)cc1	9882694	ZDSQGGBBTKWTHK-PFRKPPGBSA-N	435.553	3.525	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccn2)cc1	13549317	WHSOSOLOWVGLAM-QFIPXVFZSA-N	437.540	3.791	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	18198036	WAMKCEXKGDBMSK-QRQCRPRQSA-N	447.451	3.619	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccs1	24334269	VQHGKSUXXBYJLE-BTYIYWSLSA-N	440.565	3.992	30	40	IHEB	
Cc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)coc2c1C	35392838	KCRCWVKYZBHMEL-UHFFFAOYSA-N	425.510	3.701	30	40	IHEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	101318178	PRPJQCBLXLPMPG-FZVFMAQTSA-N	448.997	3.801	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccccn1	102500794	KRZCUAIRODQVDE-HOGKFDNTSA-N	433.508	3.981	30	40	IHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Br)c1	409293504	YTWVSBOKPICKDI-UHFFFAOYSA-N	437.091	3.818	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccccc2OC)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	585169050	XGYBRASCBXFZBW-XMMPIXPASA-N	441.531	3.839	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	8996615	MTFUFKZPQREKEP-HXUWFJFHSA-N	438.411	3.922	30	40	IHEB	
C[C@H](OC(=O)COc1ccccc1C#N)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1	9883044	JWDFLDBMGZGDOE-LBPRGKRZSA-N	443.431	3.909	30	40	IHEB	
CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)COc1cccc(C#N)c1	12798581	INUWUDURVJYARD-UHFFFAOYSA-N	427.526	3.529	30	40	IHEB	
O=C1Nc2c(Br)cc(Br)cc2/C1=N\Nc1cccc(C(=O)O)c1	13914049	BYZCLZSTFWEXRF-UHFFFAOYSA-N	439.063	3.678	30	40	IHEB	
C=CCNC(=O)CSc1nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2o1	17657023	USCWJPMHVQGSBM-UHFFFAOYSA-N	437.930	3.676	30	40	IHEB	
C=CCOC(=O)c1ccc(-c2ccc([C@H](c3c(O)n[nH]c3C)c3c(C)n[nH]c3O)o2)cc1	96193497	ATTZSMZGOCZSFV-UHFFFAOYSA-N	434.452	3.944	30	40	IHEB	
COC(=O)/C(Nc1ccccc1)=C(/C(=O)C(=O)N(C)c1ccccc1)C(=O)c1ccccc1	100762500	FNUOZFWCXQASSW-DQRAZIAOSA-N	442.471	3.641	30	40	IHEB	
C[C@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103550680	ONGHYEJNIVIJGS-RYIZTCRSSA-N	445.003	3.987	30	40	IHEB	
C=CCN(c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCC3)cc1)S(C)(=O)=O	408615439	ACPNNIQMKRFLHQ-UHFFFAOYSA-N	448.566	3.618	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1	872721	BMSSSBXCJNONFD-OSPHWJPCSA-N	449.503	3.944	30	40	IHEB	
CCCn1/c(=N/C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9209803	XRFFKPONMRHMHL-NHFJDJAPSA-N	431.883	3.634	30	40	IHEB	
CCC(=O)NC1=C(c2ccc(I)cc2)C(=O)c2ccccc2C1=O	16609829	UWQFXDSAGBBGDL-UHFFFAOYSA-N	431.229	3.608	30	40	IHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)c(OC)c1	102521387	LKOOBPHZPHRNII-NHFXJNLRSA-N	440.452	3.834	30	40	IHEB	
COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccc(C#N)cc2OC)cc1	3339442	RLFYNFVJODHQTB-UHFFFAOYSA-N	431.448	3.845	30	40	IHEB	
N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1	3451156	DEDYMXLKPRMKPQ-INIZCTEOSA-N	443.529	3.927	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1	8901106	XEFBMOBEGUPPQZ-AYWGPLOBSA-N	434.536	3.933	30	40	IHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)c1	8951529	VHZTYJKRTZNELN-OAQYLSRUSA-N	435.480	3.852	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(Cl)cc1	9969616	IUSZINPSURETBD-XCLFUZPHSA-N	427.884	3.888	30	40	IHEB	
Cc1cccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3C(=O)Nc3cccc(C#N)c3)n2)c1	15675889	AUQIDCMAKQHBDY-FQEVSTJZSA-N	425.452	3.971	30	40	IHEB	biogenic,in-vitro
COc1cc(Br)c(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC	15931897	VMTDWTPNWZBJID-IUXPMGMMSA-N	425.195	3.729	30	40	IHEB	
COC(=O)c1cc(/N=C/c2cc(Br)cc(OC)c2O)ccc1N1CCOCC1	98086852	PSMWUTRNJICWDD-WSDLNYQXSA-N	449.301	3.537	30	40	IHEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(OC(C)C)cc1	102374821	JKDQLKKHEZDKHW-MOBKVPTQSA-N	446.507	3.831	30	40	IHEB	
COc1cc(OC)cc(-c2nc(S/C(=C\c3ccccc3OCC#N)C(=O)O)n[nH]2)c1	408633707	ORDAXBMACIZRFQ-WQRHYEAKSA-N	438.465	3.609	30	40	IHEB	
COC(=O)c1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1Cl	408858538	PYOMCCJYWVHJPY-MXAYSNPKSA-N	439.899	3.691	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OC	409315715	WPPIRAXUUNWISZ-UHFFFAOYSA-N	445.273	3.911	30	40	IHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OC(C)(C)C	409404395	KWLLGSVHSXICHN-MGBSGCIJSA-N	447.329	3.776	30	40	IHEB	
COc1ccc2cc(C#N)c(SCC(=O)N3CCN(c4ccccc4OC)CC3)nc2c1	1354700	HUQYCHPFIRZYTL-UHFFFAOYSA-N	448.548	3.565	30	40	IHEB	
Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/NC(=S)NC[C@@H]1CCCO1	8941001	KVQKPKXHCFQZLF-QVOODPNWSA-N	445.898	3.830	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OC)cc3C)ccc21	9167182	QUVYPFCJTUMSOX-UHFFFAOYSA-N	430.526	3.742	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(Cc2ccncc2)CCO1	19016027	WKEYWKFFLMPDLM-RUZDIDTESA-N	433.577	3.926	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1	20190495	ZTTGNZAJUCXOHO-OAQYLSRUSA-N	426.488	3.754	30	40	IHEB	
COc1ccc2occ(-c3cc4n(c(=N)c3C#N)CCc3cc5c(cc3-4)OCO5)c(=O)c2c1	100778515	LTHRQQLMUCDAMB-UHFFFAOYSA-N	439.427	3.573	30	40	IHEB	biogenic
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101316965	SVEVPPHXKKRLAJ-PONTWAKMSA-N	442.606	3.656	30	40	IHEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(O)c3)ccc2O1	102771370	XOTNVCWDHJNBHT-JVZIKCOHSA-N	431.444	3.931	30	40	IHEB	
O=C1OC[C@@H](COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)O1	169797599	GPAMVWNCNLDIFK-SCSAIBSYSA-N	432.157	3.980	30	40	IHEB	
COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)c(OC)c1OC	408933723	KJKMYIZYZSZVOR-ROOOYGDVSA-N	442.493	3.953	30	40	IHEB	
CCn1cc([C@@H]2C(C(=O)c3ccc(Cl)s3)=C(C(F)(F)F)Nc3ncnn32)cn1	2806278	QWXIETBDWJKBTF-GFCCVEGCSA-N	428.827	3.924	30	40	IHEB	
CCOC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc2c1CCN(C(=O)OCC)C2	9639194	ZATWXWYVUKYRIJ-UHFFFAOYSA-N	427.482	3.563	30	40	IHEB	
CN(CCC#N)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1	12539219	LXXHPKMEYAGAEU-UHFFFAOYSA-N	426.929	3.562	30	40	IHEB	
CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1C#N	12787653	LOSCCEIPQXQHQZ-UHFFFAOYSA-N	426.325	3.904	30	40	IHEB	
C[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	12875635	BIQQJSWPUILQKQ-VWJBYYAJSA-N	446.588	3.662	30	40	IHEB	
COc1ccc(CNC(=O)CSc2nc(C)c(C(=O)Nc3ccccc3)cc2C#N)cc1	13145569	OAYMZZJKOQAHGH-UHFFFAOYSA-N	446.532	3.931	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	15880061	VQZRULHHMFSWGP-GCJKJVERSA-N	435.476	3.524	30	40	IHEB	
Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2sccc2c1=O	28625169	HLJBWOYJFPLOEI-UHFFFAOYSA-N	430.580	3.928	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101301047	CZDYLJDXGCWRDW-QNWGQDPCSA-N	434.970	3.574	30	40	IHEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102885333	NXPXXPYWZJRFKU-NHFXJNLRSA-N	432.432	3.704	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccncc1	103880116	QXJDVAMECRCRSW-HOGKFDNTSA-N	438.524	3.883	30	40	IHEB	
Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)c3ccc(N=C(N)N)cc3)cc2c1	205627157	HNTOSSQNUNQLEC-UHFFFAOYSA-N	439.519	3.584	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1ccc(C)cc1	408917152	NWIKMMPJKAQFID-XDHOZWIPSA-N	436.533	3.568	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC	408983376	LQVUCETZGKDRSV-BOPFTXTBSA-N	438.867	3.589	30	40	IHEB	
C=CCOc1c(CC=C)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OC	409009970	CTWGRPUURGFIQU-QFGUUYLXSA-N	431.510	3.976	30	40	IHEB	
C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccccc1Cl	672916	CGYQBPSFCYWELB-UHFFFAOYSA-N	439.932	3.641	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1	872722	BMSSSBXCJNONFD-BXKMTCNYSA-N	449.503	3.944	30	40	IHEB	
O=C(CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	3431586	PYTVXLHKOJQQNB-UHFFFAOYSA-N	438.553	3.990	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@H]2c1ccccc1	4199882	PWVUUBCSUNRRQI-FQEVSTJZSA-N	427.504	3.786	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)cc1	4763814	UIDDXYTVTPXDPS-OEPMTFCVSA-N	431.916	3.905	30	40	IHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)C1CCCCC1	9579524	YWZBRPZTAXFMNF-LVRDERPCSA-N	430.954	3.661	30	40	IHEB	
Cc1ccc(OCC(=O)N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)cc1	21799838	FDFBGFGYTPPALI-CMDGGOBGSA-N	434.521	3.814	30	40	IHEB	
C=CCc1cc(C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc(OC)c1OC	30256368	FFKFYUMPAWNIBO-UHFFFAOYSA-N	427.476	3.561	30	40	IHEB	
C=CCN(C(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1nc2ccccc2s1	32772692	TVMVEOYPCFWFAH-CMJOXMDJSA-N	440.569	3.952	30	40	IHEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(C)cc2)C1=O	408809793	JEGXKXATWJWUJL-RCCKNPSSSA-N	426.497	3.992	30	40	IHEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1	409041332	UZQQBDNENUWYCS-QBROUFQSSA-N	428.058	3.777	30	40	IHEB	
COC(=O)Cn1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c2ccccc21	409174899	VLOJSTAVXPXJGJ-KEBDBYFISA-N	431.473	3.922	30	40	IHEB	
CCN(CC)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(OC)cc3)c(=O)c2C#N)cc1	409205904	QSDIQIZTUULUNL-NVNXTCNLSA-N	444.491	3.828	30	40	IHEB	
CCCOc1ccc(/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)c(O)c1	2632613	QZQDXNZRJAAKGT-DZHDYZGWSA-N	433.411	3.584	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	8901069	KMSKEGQLNCURIU-JBCNATCCSA-N	437.496	3.748	30	40	IHEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1	9043871	DYAROISNLVHRMM-AYWGPLOBSA-N	436.552	3.939	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2cccnc2)C1	19015812	HXXBMCFAZSINER-MHZLTWQESA-N	440.547	3.911	30	40	IHEB	
COc1ccc2c(c1)OC1(CCN(C/C(O)=N/c3nnc(C4CC4)s3)CC1)CC2=O	19562999	URXJPTYLYWSACV-UHFFFAOYSA-N	428.514	3.512	30	40	IHEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1cccc([N+](=O)[O-])c1	102618269	VJFGJQHXTCVKLL-LFVOPCPISA-N	449.375	3.718	30	40	IHEB	
O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102801130	ZZBCCMFFRXBJSD-IBOXJLQUSA-N	425.397	3.817	30	40	IHEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1	218223866	BVQFFRJVCHXGGN-HBFSDRIKSA-N	448.338	3.770	30	40	IHEB	
Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1	408720013	VOEMADCNLPYTMM-ZQFKLAOWSA-N	438.439	3.653	30	40	IHEB	
COC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC	409299635	REMZMDHYHLMWDT-UHFFFAOYSA-N	449.507	3.887	30	40	IHEB	
CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2C#N)C1	9639406	RSFZTTOHGAANFS-VMPITWQZSA-N	426.454	3.694	30	40	IHEB	
C=CCN(CC(=O)N[C@@H](C)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(OC)cc1	9738647	QOOXKWDLCFBMHR-SFHVURJKSA-N	438.549	3.903	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccnn2Cc2ccccc2Cl)nnc1C1CC1	12902889	LQXXPHDAKARLSX-UHFFFAOYSA-N	428.949	3.971	30	40	IHEB	
O=S(=O)(c1ccc(Cl)c(/N=C2\SCCN2C2CCCCC2)c1)N1CCOCC1	13130712	JBYCGTXMHWZCFW-VZCXRCSSSA-N	444.022	3.730	30	40	IHEB	
Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2CCN(c3ccc(O)cc3)CC2)cc1	17748119	WIWUDKUJICZXOU-OCOZRVBESA-N	435.549	3.658	30	40	IHEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2cccc(OCc3ccccc3)c2)c2ccccc21	18201127	CNQIXIFQGXTZCC-HXUWFJFHSA-N	449.466	3.807	30	40	IHEB	
C=CCN1CCN(C(=O)CCn2cccn2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19015210	QEFMFFPJNDPASI-RUZDIDTESA-N	442.563	3.656	30	40	IHEB	
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(C(C)C)cc1)C1=C(C[C@H](C)CC1=O)N2	22608616	JDTCOQGBKJLNKV-RNODOKPDSA-N	426.542	3.935	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C)cc1	36048062	WWUQVRVREAXWHK-YBLIXAOFSA-N	427.438	3.711	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2nccs2)cc1	102800647	AZLNXSPQGZYYTR-GROYHEBESA-N	437.433	3.686	30	40	IHEB	
O=C1C(=O)N(CCc2ccccc2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102884948	PVHDCQBCEAZJHH-AYWGPLOBSA-N	442.471	3.517	30	40	IHEB	
COCCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2O)S/C1=N\c1ccc(OC)cc1	408932441	CDDXTKBKHGJOHP-RRZDCZAYSA-N	429.454	3.559	30	40	IHEB	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1ccc(C)cc1C	14093521	SWTVWYYAHKWWDM-HSZRJFAPSA-N	430.508	3.579	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccc(C)c3)cc2)CN(Cc2cnn(C)c2)CCO1	19235378	GFEBTDKYRHTVAZ-MHZLTWQESA-N	444.579	3.511	30	40	IHEB	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O	20154654	LSWJESNJJRTTFY-RISCZKNCSA-N	442.855	3.967	30	40	IHEB	
C=CCn1c(SCc2coc(-c3ccc(C)cc3C)n2)nnc1[C@@H]1CCS(=O)(=O)C1	30028826	QPZIBOBLJZDFJK-MRXNPFEDSA-N	444.582	3.930	30	40	IHEB	
COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc34)CC2)cc1OC	44167133	OOKMNYRSPQMIOD-UHFFFAOYSA-N	444.535	3.965	30	40	IHEB	
CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	57061435	YETMNQIAQNCMMF-HXUWFJFHSA-N	429.524	3.511	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cccc(C)c3n2C)cc1	100821269	YNRQIHVCJWDHAY-GHVJWSGMSA-N	441.578	3.652	30	40	IHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1	102743942	AOGXBHRZVAGSIS-YDJIHCHBSA-N	435.867	3.761	30	40	IHEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O	1086079	COOJORAEDBCWID-WJDWOHSUSA-N	426.856	3.575	30	40	IHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1	9245751	BKNRGHOFCJLHCZ-QFIPXVFZSA-N	437.540	3.646	30	40	IHEB	
CCOc1ccc(/N=C2\SCCCN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1	9590536	YCDBLVNUBCTRCS-RWEWTDSWSA-N	438.553	3.848	30	40	IHEB	
CCOC(=O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1	9638312	RHMILIMCFBZKTF-UHFFFAOYSA-N	438.443	3.968	30	40	IHEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccc(OCc3ccccc3)cc2)c2ccccc21	18201092	QFOHSEUXOZFJTJ-FQEVSTJZSA-N	449.466	3.807	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccccn2)[C@H](Cc2cccc(-c3ccc(OC)cc3)c2)C1=O	72351455	WVYYFFWHWJLRTO-RUZDIDTESA-N	441.531	3.839	30	40	IHEB	
CC(=O)Nc1sc2c(c1C(=O)OCC(=O)N(CCC#N)c1ccccc1)CCCC2	2634893	AYWPSNNLOURAOL-UHFFFAOYSA-N	425.510	3.689	30	40	IHEB	
CCOc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCOC)ccc1O	4541050	ZDJIDBNHTBWLAM-NRFANRHFSA-N	425.481	3.632	30	40	IHEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)c1	6783485	XKWLXKJXWCLCAC-JBCNATCCSA-N	426.513	3.750	30	40	IHEB	
CC(C)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1	13041668	NESGOUDVDBFLBD-UHFFFAOYSA-N	449.598	3.862	30	40	IHEB	
C=CCn1cc(CN2CCC[C@](C[C@@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)O)C2)c(C)n1	13997728	VUYUDIDMLKQTLW-XUZZJYLKSA-N	440.519	3.767	30	40	IHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccccc3[N+](=O)[O-])c2c1	15920410	LTDVSADXAQKRKG-OAQYLSRUSA-N	435.436	3.612	30	40	IHEB	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N2CCO[C@H](C)C2)c1	22131300	LDEMTMJHTTZQLA-MRXNPFEDSA-N	434.945	3.582	30	40	IHEB	
CCCn1c(SCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nc2ccccc21	23873190	VFOCKPSIRGDWDI-UHFFFAOYSA-N	433.581	3.754	30	40	IHEB	
C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O	408527794	FNUCGRBPHGJKGB-STZFKDTASA-N	434.517	3.873	30	40	IHEB	
COC(=O)c1ccc(COc2ccccc2/C=N/N2C(=O)NC3(CCCCC3)C2=O)cc1	3305781	GKMUNNFBGWBZEY-MFKUBSTISA-N	435.480	3.641	30	40	IHEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(C3CCCCC3)cc2)CC1	9223956	SENMXFXKYVJLFW-UHFFFAOYSA-N	437.565	3.753	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc3ccccn23)n(Cc2ccc(F)cc2)c1C	9535446	GQTWVWYDNOBWHL-UHFFFAOYSA-N	434.500	3.938	30	40	IHEB	
CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)c(Br)c1	12895526	YVEFSUCEPWBKEM-UHFFFAOYSA-N	443.706	3.952	30	40	IHEB	
C=CC(C)(C)n1cc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc21	13430465	XMXNEUOHSHGXTJ-GOTSBHOMSA-N	440.547	3.812	30	40	IHEB	biogenic,in-vitro
N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1	19860258	ZILVJHYLTDDPER-SFHVURJKSA-N	431.945	3.587	30	40	IHEB	
CCOC1(OCC)[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1(OCC)OCC	19944887	CNNIWWDRCRKZFB-FIIODCPWSA-N	429.473	3.810	30	40	IHEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3)ccc2O1	102771385	ZQJSTVBQLVGSRC-IMCUGVDMSA-N	443.503	3.719	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1O	409225161	JMZANQBXBDWDIC-CXUHLZMHSA-N	442.924	3.922	30	40	IHEB	
O=C(Cn1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21)Nc1ccccc1	409357909	SBCLWWVRMRQBMW-UHFFFAOYSA-N	437.459	3.578	30	40	IHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(F)cc1	409408548	YJQDNJIMTKBDMU-HTUUBCJYSA-N	434.467	3.944	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3c(C)[nH]c4ccccc34)nnc12	3224222	FDCLLEYXHBTJPB-UHFFFAOYSA-N	429.505	3.995	30	40	IHEB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1C	3409679	NTYHMADHYZMJIS-UHFFFAOYSA-N	425.554	3.831	30	40	IHEB	
CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)[C@H](C#N)c3ccccc3)[nH]c2c1	6147769	ITRDQMJNEHGLLH-QGZVFWFLSA-N	442.566	3.610	30	40	IHEB	
C=C(C)COc1c(I)cc(C=O)cc1I	8444170	AJEGQEOHEYSASP-UHFFFAOYSA-N	428.007	3.663	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)cc1Cl	9302143	KOPDRXHTKZKFKO-WOOAAIBNSA-N	449.334	3.985	30	40	IHEB	
C/N=C1\S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1cc(Cl)ccc1O	9492286	KSVBVBJGHVHSKP-UNQWCDCSSA-N	444.944	3.955	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(O)cc2)cc1F	16736499	JWXUTTASIZURHO-OAQYLSRUSA-N	434.423	3.713	30	40	IHEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]1c1ccccc1	106340683	PRXFMTTUJTWQJI-HSALFYBXSA-N	434.423	3.515	30	40	IHEB	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	222308108	HRXVNXHYKQYBQN-FAIPYKFCSA-N	437.839	3.895	30	40	IHEB	
COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1	13074098	AMYSJRKDVIBWTM-UHFFFAOYSA-N	429.542	3.517	30	40	IHEB	
C=CCc1cccc2cc(C(=O)N3CCN(CCOc4ccc(C)cc4)CC3)c(=O)oc12	19620022	QGWXIMDIJBYNDV-UHFFFAOYSA-N	432.520	3.667	30	40	IHEB	
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCCCCCO)cc3)c(=O)c2c1	20426957	VYXSQEWRRKYVLM-UHFFFAOYSA-N	435.524	3.541	30	40	IHEB	
C=CCn1c(S[C@@H](C)c2nc(N)nc(Nc3ccccc3)n2)nc2ccccc2c1=O	24966671	HIJRBBJANTYMLK-AWEZNQCLSA-N	431.525	3.947	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1	101288276	QGZLCPYRAYABLE-HOGKFDNTSA-N	427.460	3.663	30	40	IHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316969	SVEVPPHXKKRLAJ-DHDMKROQSA-N	442.606	3.656	30	40	IHEB	
O=C1C(Cl)=C(c2cnc(N3CCOCC3)s2)C(=O)C(Cl)=C1Nc1ccccc1	658535	ZEGMZZUFKGKGTM-UHFFFAOYSA-N	436.320	3.644	30	40	IHEB	
CC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	3066943	XKJVCVNWVBTHFU-UHFFFAOYSA-N	433.248	3.779	30	40	IHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(O)c2)c1	8440200	AEKFRQDWMXDLMJ-JOCHJYFZSA-N	430.460	3.964	30	40	IHEB	
O=C(NCCC[C@H]1NC(=O)/C(=C(O)\C=C\C=C/c2ccccc2)C1=O)OCc1ccccc1	8651752	OHBXOPWDEWQHDF-IBEPDWPFSA-N	446.503	3.842	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1OC	8742921	XAGXVYRECHQAGV-OAQYLSRUSA-N	425.481	3.627	30	40	IHEB	
CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1	8809406	GUBNWRYESCRAOS-ZRBCWEAUSA-N	448.914	3.626	30	40	IHEB	
C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)/C(C)=C/C)[C@@H]12	8878430	SRYAYZOSNMNVNQ-PONMCAOXSA-N	442.508	3.540	30	40	IHEB	biogenic
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	8974760	SABREFGEHVBTCU-HEBPFEOISA-N	428.526	3.537	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(F)cc1	9066625	IVJKWALRQLQUNR-MOBKVPTQSA-N	440.515	3.906	30	40	IHEB	
N#Cc1c(N2CCOCC2)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2	13510768	BEFLRHXESRIGIB-UHFFFAOYSA-N	439.563	3.960	30	40	IHEB	
COc1ccc(OC)c(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	14408126	YZLWJXWBJLJVIV-GQIRNIBDSA-N	438.483	3.930	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1OCC	20290757	MSCOYWXOQYBMAO-QFIPXVFZSA-N	438.524	3.624	30	40	IHEB	
COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1	21722022	KPQBVQNYENZZNY-HSZRJFAPSA-N	425.554	3.881	30	40	IHEB	
COc1cc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc(OC)c1	35289280	LBPHULQEVMVARG-UHFFFAOYSA-N	439.493	3.872	30	40	IHEB	
N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1NC[C@H](c1cccs1)N1CCOCC1	40374006	WBQJRZGPYVRXTM-QGZVFWFLSA-N	425.470	3.668	30	40	IHEB	
CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cc(OC)c(OC)cc2OC)C1=O	96919974	TWQWAKJHOMRUMH-XDHOZWIPSA-N	425.437	3.539	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973641	BEUGWEVNXDEESX-HATACVMWSA-N	447.469	3.581	30	40	IHEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3)ccc2O1	102771384	ZQJSTVBQLVGSRC-RYXQFPCESA-N	443.503	3.719	30	40	IHEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccccc2F)cc1	226022270	QODFDHJEOBSTQJ-UHFFFAOYSA-N	437.496	3.835	30	40	IHEB	
C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O	409069826	WXUXBSSKQDXSTO-KPKJPENVSA-N	446.706	3.877	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(CC)cc1	409328377	TYTRTNRRAUZRKF-UHFFFAOYSA-N	449.580	3.996	30	40	IHEB	
CC[C@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409341704	FFNFJDLVLUPNGF-LBPRGKRZSA-N	446.301	3.933	30	40	IHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OC(C)C	409353834	SJHFEISBQJJNPB-UHFFFAOYSA-N	432.274	3.543	30	40	IHEB	
C=CCn1c(SCC(=O)NCC(F)(F)F)nc2sc3c(c2c1=O)CC[C@@H](C)C3	3330694	LSPQSXIBYYMYPO-SNVBAGLBSA-N	431.505	3.539	30	40	IHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1	9313437	KUAXYFMVSHIZEV-JOCHJYFZSA-N	437.540	3.646	30	40	IHEB	
COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nc(N)c32)c1OC	12536990	HNRLVQSABPNVBJ-HNNXBMFYSA-N	426.542	3.999	30	40	IHEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1cccc(OC)c1)N1c3ccc(C)cc3C(C)=C[C@H]21	13686755	ZJOZCNSKFUTVCG-MOUTVQLLSA-N	442.515	3.648	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)cc1	20219513	NNWXTCKGUZVPSF-QFIPXVFZSA-N	446.551	3.790	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)cc1Cl	20263049	QKQPACQKTLFMJM-IBGZPJMESA-N	432.879	3.628	30	40	IHEB	
CCOc1ccccc1/N=C1\SC[C@H](C)N1C(=O)Cn1nc(C)c2ccccc2c1=O	32905421	YUWCNBLGNVTQHS-AAZYKRMUSA-N	436.537	3.755	30	40	IHEB	
Cc1cccc(C)c1-n1c(=C(C#N)C#N)s/c(=C\c2ccc(Cl)cc2Cl)c1=O	35060493	KYCAGVONHOQYQM-LSCVHKIXSA-N	426.328	3.849	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1S(=O)(=O)N1CCCCC1	40285955	MEDSEJSRGUFIPC-UHFFFAOYSA-N	426.498	3.901	30	40	IHEB	
C=CCn1cc(CN2CCC(C[C@@H]3CC(c4cccc(F)c4)=NO3)(C(=O)O)CC2)c(C)n1	72389717	LRQZXUGKTIKEHL-NRFANRHFSA-N	440.519	3.767	30	40	IHEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccccc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1	100914873	YHNAOFDLFSVMGF-SESVDKBCSA-N	430.460	3.684	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	101304168	USAILCUYPHGING-SJYAKKJOSA-N	448.997	3.570	30	40	IHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1	102897495	LEOJRFHSCMXASP-MOBKVPTQSA-N	438.524	3.554	30	40	IHEB	
CCOc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCC(N)=O	408738963	QOCHFVLXDTXQBT-ZDLGFXPLSA-N	445.928	3.803	30	40	IHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9177475	MJCLKYXWVGEFHZ-JBCNATCCSA-N	440.927	3.888	30	40	IHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(O)cc3)c([N+](=O)[O-])c2)cc1	9613280	YYOBJYUKYIRGJK-FYJGNVAPSA-N	442.453	3.556	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccc(C)cc2)cc1	9846278	XWVXPXQCSQCKAG-CUFOLSQRSA-N	438.505	3.992	30	40	IHEB	
Cc1ccc(-n2c(SC[C@@H](O)COc3ccc(C#N)cc3)nnc2N2CCCC2)cc1	10377567	LUEZYPDSMFFIEM-FQEVSTJZSA-N	435.553	3.580	30	40	IHEB	
CC(C)CCOc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	12573359	UOFBZRXBPDXEBE-UDWIEESQSA-N	425.894	3.986	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@H]2CCCC/C2=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	17024876	GISPFVCSQBFBTA-MXTRNAPSSA-N	432.458	3.996	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC	19536112	CHKSZORJECBQSE-IBGZPJMESA-N	429.513	3.880	30	40	IHEB	
C#CCOc1ccc(Br)cc1C(=S)N1CCN(Cc2ccccc2)CC1	33761785	BAPLZFVKDLXYDW-UHFFFAOYSA-N	429.383	3.954	30	40	IHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)c1	102881706	ZZFMYRHSUYNNQJ-MOBKVPTQSA-N	448.450	3.860	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2ccc(Br)cc2)cc1	1439632	FUGRPPUDDSKKIK-ACJLOTCBSA-N	430.298	3.717	30	40	IHEB	
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c1	5919255	SGIKUHGOBFGRLN-NRFANRHFSA-N	435.480	3.934	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1Cl	9302142	KOPDRXHTKZKFKO-LFVOPCPISA-N	449.334	3.985	30	40	IHEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1	12418707	XCABUEYQVZGKGW-DHZHZOJOSA-N	432.455	3.827	30	40	IHEB	
Nc1nc2n(n1)[C@@H](c1ccccc1Br)C1=C(C[C@@H](c3ccco3)CC1=O)N2	18200875	ZOVGSZSDIRLJAV-QGHHPUGFSA-N	426.274	3.632	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccccn2)cc1	20228135	QRGVFBMJFMGGFZ-JOCHJYFZSA-N	437.540	3.791	30	40	IHEB	
CSc1ncc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)n1-c1ccc(F)cc1	23908362	INVCPPSSVMVHFQ-UHFFFAOYSA-N	435.528	3.563	30	40	IHEB	
C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc([C@H](O)OCC)cc4)nnc12)CCC3	57505453	QQOBDKGENGKIKT-HXUWFJFHSA-N	437.525	3.551	30	40	IHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102806360	GOWXPUAKEQFLHE-LFVOPCPISA-N	440.839	3.977	30	40	IHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1Br	408883867	RNVDAYVRGHQSQY-RAXLEYEMSA-N	445.244	3.819	30	40	IHEB	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1C	6155953	QMJASJYDXSDPTM-RBBKRZOGSA-N	427.522	3.686	30	40	IHEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccco2)nc1C	8779352	GWQIPNFIHJZACH-HNNXBMFYSA-N	442.449	3.906	30	40	IHEB	
N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(C(=O)c2ccco2)CC1	12419021	VRQXPCOCBUVWSY-UHFFFAOYSA-N	444.447	3.941	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21	13133038	QHBBIPCEIGHCAZ-CYVLTUHYSA-N	448.378	3.646	30	40	IHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1	13574788	QJLFDRAPYNOKHE-IBGZPJMESA-N	425.448	3.726	30	40	IHEB	
CCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN(CCOC)CCOC)C2=O)cc1	13813998	PDMQJAFERANWIW-JCMHNJIXSA-N	427.497	3.502	30	40	IHEB	
COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	15894480	PENICLBLZCPIGF-PMFSDDQESA-N	442.990	3.530	30	40	IHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	20150214	KRJRSWGOPGNDPS-LJQANCHMSA-N	443.569	3.689	30	40	IHEB	
Cc1ccccc1-n1c(SCc2cn3ccccc3c2C#N)nnc1N1CCOCC1	22202459	CPDWJXZKNZNDQO-UHFFFAOYSA-N	430.537	3.829	30	40	IHEB	
C=CCn1c(SCCC(=O)NC2CCCCC2)nnc1[C@H]1COc2ccccc2O1	32871049	WEDJRRYZMLQPLP-LJQANCHMSA-N	428.558	3.908	30	40	IHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1	102516682	KXUGDTGTXVEIHZ-SBXHHDGASA-N	448.563	3.872	30	40	IHEB	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1	169306535	MRXNDZGLIVZYFX-GFFFBUMZSA-N	437.839	3.895	30	40	IHEB	
C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC	408894124	DPEURCMZRPPYBU-UHFFFAOYSA-N	435.520	3.767	30	40	IHEB	
C#CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)c2ccccc2)=NC1=O	409125005	MAZMVBRAWDCVHN-ATVHPVEESA-N	441.306	3.861	30	40	IHEB	
CCOC(=O)/C(=C\c1c(C)nc2sccn12)C(=O)c1[nH]c(C)c(C(=O)OCC)c1C	9636042	XMCFQZSWVWLWSS-UVTDQMKNSA-N	429.498	3.655	30	40	IHEB	
COc1ccccc1NS(=O)(=O)c1cc(N/C(S)=N\C[C@H]2CCCO2)ccc1C	13598449	ROLULHMMOUMWLO-MRXNPFEDSA-N	435.571	3.681	30	40	IHEB	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	27018273	CXFBLEPARGJKCP-UHFFFAOYSA-N	442.475	3.538	30	40	IHEB	
CCOc1ccc(/C=C2\C(=O)ON=C2c2cccc(I)c2)c(O)c1	55253217	IOLLLCLLOUVDKR-DHDCSXOGSA-N	435.217	3.740	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1O	59247879	WLKGUDFRFZFUDM-XDHOZWIPSA-N	436.533	3.968	30	40	IHEB	
COc1ccc(CCc2n[nH]c(/N=C(\O)[C@@H](C(C)C)N3Cc4ccccc4C3=O)n2)cc1	95480033	VDSLEYRYTSSXFZ-OAQYLSRUSA-N	433.512	3.867	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1	102583944	PYJHQYYSXJRMMD-YDJIHCHBSA-N	434.404	3.818	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccncc2)cc1	102893360	FTIQVYCKIDGPRW-MOBKVPTQSA-N	437.540	3.634	30	40	IHEB	
C#CCOc1c(I)cc(CNc2cccc([N+](=O)[O-])c2)cc1OC	408556521	JFURTVMILRBTPI-UHFFFAOYSA-N	438.221	3.832	30	40	IHEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1OC	408862514	ZOOKSZUZECPVJL-WQRHYEAKSA-N	430.457	3.668	30	40	IHEB	
CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC	408965769	LVTTWJDKBZCZCJ-XDHOZWIPSA-N	426.494	3.837	30	40	IHEB	
NC(=O)Cn1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21	409286979	RRKWUFLCRMJTHS-UHFFFAOYSA-N	427.508	3.766	30	40	IHEB	
CCCCn1cc(CN2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)n1	585294475	RUYZAIFTQFLPMD-HSZRJFAPSA-N	430.560	4.519	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2scc(C3CC3)c2c1=O	3448942	KPFCCXJYQUFGRV-UHFFFAOYSA-N	443.550	3.726	30	40	IHEB	
CC1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)C(Br)=C(Br)C1=O	16779886	LUWWYJQGDAMGKY-GZTJUZNOSA-N	433.121	3.655	30	40	IHEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)c(OC)c1OC	18197922	FEHMPLQNCVFKOF-CWTRNNRKSA-N	438.509	3.781	30	40	IHEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc(F)cc3)oc12	20219190	ABHQJHWKWJKOMZ-FQEVSTJZSA-N	438.455	3.720	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccn2)cc1	20232926	XUWJDGMCEFNSLE-QFIPXVFZSA-N	435.524	3.567	30	40	IHEB	
C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1	20447956	WQGYHGDHZKKCLF-UHFFFAOYSA-N	430.551	3.959	30	40	IHEB	
Cc1ccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccc(F)cc4)nc3C#N)CC2)cc1	21799779	JFGBSCPMCBDZOI-IZZDOVSWSA-N	446.482	3.892	30	40	IHEB	
C[C@@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3-n3cnnc3)c2C#N)C1	32646750	HAMXBAYZMFHKEG-GFCCVEGCSA-N	427.917	3.996	30	40	IHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc(OCc2ccccc2)c1	35362467	IPDDPYZIBQCJCV-UHFFFAOYSA-N	449.532	3.989	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1	102734853	MXMRFJQAFNWNIJ-MRJHHRETSA-N	426.488	3.596	30	40	IHEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3F)ccc2O1	102735342	MHEYQQHXVLVCBM-IXBTYZTBSA-N	438.499	3.523	30	40	IHEB	
CCOC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1=O	223176442	BNHJIVBSCWTSAF-ODLFYWEKSA-N	440.883	3.708	30	40	IHEB	
C[C@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2ccccc2C(=O)O)[nH]1	408977259	HWDHOHIDJUYWSK-CAUYNWHBSA-N	449.490	3.699	30	40	IHEB	
C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OCC(=O)O	409073596	QMDHUIGWWRMXSU-UHFFFAOYSA-N	437.492	3.588	30	40	IHEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CCOC)C2=O)cc1OCC	409131332	VKXBNRNAONEHHZ-MHWRWJLKSA-N	440.315	3.543	30	40	IHEB	
CC(=O)Oc1cc(N(C)C)ccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409405236	NREVMCFRVUFRDX-UHFFFAOYSA-N	426.476	3.937	30	40	IHEB	
COc1cc(/C=N/Nc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)cc(OC)c1OC	12418476	HQIBFHJBTGPDHJ-FSJBWODESA-N	438.875	3.917	30	40	IHEB	
COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(OC)c4)CC3)o2)c1	12418762	HVLNTXWKGSVJGL-MDZDMXLPSA-N	444.491	3.696	30	40	IHEB	
CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1	12532934	ICXDLGCBTPEJFW-NTUHNPAUSA-N	443.525	3.732	30	40	IHEB	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccnc3ccccc13)c1c([nH]c(=O)[nH]c1=O)N2	18200549	BXXGXMAIOMLODU-BLVKFPJESA-N	442.500	3.631	30	40	IHEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc(CC)cc2)S1(=O)=O	20085797	MBCWHVYADHCICO-UHFFFAOYSA-N	442.537	3.972	30	40	IHEB	
C#CCOc1ccc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1OCC	57760525	SFHMEWJVAMIJOD-OAQYLSRUSA-N	444.535	3.622	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	101317293	KNHSERQPGWOHCF-GFGLJSBJSA-N	426.991	3.912	30	40	IHEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1	102169906	NUWKPBJRAFOJOU-HOGKFDNTSA-N	440.515	3.844	30	40	IHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)o1	102771196	BKKPXRRSEIDRME-MFNABZLCSA-N	447.491	3.620	30	40	IHEB	
CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCC(N)=O	408909771	IBYWOYYAZOSGIE-UHCYRAGWSA-N	439.537	3.962	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)cc1	409337406	YFXCSCGOOFTYHY-UHFFFAOYSA-N	425.286	3.896	30	40	IHEB	
C=CCn1c(SCC(=O)NCCc2ccc(F)cc2)nc2sc3c(c2c1=O)CCC3	3267085	FMVBJLZLSZUDIN-UHFFFAOYSA-N	443.569	3.723	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c(OC)c1	6177488	NNMYVNOKKPKWFA-PSLXWICFSA-N	433.508	3.951	30	40	IHEB	
CN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1nc2ccccc2s1	12417031	RGSUOPAGOQASQG-GYKMOOBXSA-N	441.494	3.795	30	40	IHEB	
C=CCOc1c(Br)cc([C@@H]2NC(N)=Nc3nc4ccccc4n32)cc1OCC	12520455	NAABBTLYBACISY-GOSISDBHSA-N	442.317	3.859	30	40	IHEB	
C#CCOc1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)cc1Cl	16136172	NVEKYJWNTMVGIP-DHDCSXOGSA-N	425.784	3.767	30	40	IHEB	
O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)n1nc(SCc3ccccn3)nc1N2	18198672	BQEBCONQDVWWRG-IBGZPJMESA-N	434.481	3.896	30	40	IHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)c1ccccc1	32635335	FHJPXKFRYHSWLX-SPVSLQEXSA-N	441.361	3.909	30	40	IHEB	
CC(C)(Oc1ccc2c(c1)CCCC2=O)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	58244505	PPODREZALCRWBG-UHFFFAOYSA-N	431.536	3.579	30	40	IHEB	
N#Cc1cn(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccc(Br)cc2c1=O	84581922	COQYYEAKXCFIDT-LJQANCHMSA-N	436.309	3.829	30	40	IHEB	
C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccc1	103751556	OMAAUTZVNRYPJR-BFTVFPACSA-N	445.342	3.763	30	40	IHEB	
CCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)O)cc1	409068233	KSSCXUTWJDBYKL-OUYOUGTCSA-N	427.438	3.926	30	40	IHEB	
COc1ccc2c(CCN/C(=N\C(=O)c3ccco3)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758451	HHJKILDOBIVXAL-UHFFFAOYSA-N	432.484	3.617	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccco2)nc1C	9274348	VNNRHPIKLZWVGW-INIZCTEOSA-N	438.461	3.922	30	40	IHEB	
N#Cc1c(CCCN[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n[nH]c1N	13139424	DIUYRPCYIVVQNM-LJQANCHMSA-N	442.445	3.785	30	40	IHEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(OC(C)C)c1	13691614	JSPVQEJJDKBOFR-JOCHJYFZSA-N	446.507	3.987	30	40	IHEB	
COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)NCCC#N)cc1	15225121	CDVYFFWLGKRFIM-OBGWFSINSA-N	441.487	3.917	30	40	IHEB	
C=CCN(C(=O)CSc1nnnn1C)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	15403046	YHTROQSGEUVKAS-UHFFFAOYSA-N	441.369	3.952	30	40	IHEB	
CCN(CC)C(=O)c1c(C)nc(S[C@@H](C)C(=O)NC2CC2)c(C#N)c1-c1ccco1	32672362	OAIPFNZACNZLEN-AWEZNQCLSA-N	426.542	3.763	30	40	IHEB	
C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(O)cc1	59523089	ZFUCGEOUQMIXAI-XCGVQGCYSA-N	432.502	3.698	30	40	IHEB	
COc1ccc(C(=O)Nc2ccc(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(C#N)c2)cc1	100849045	IWGFUHBEBPJGSY-PXNSSMCTSA-N	440.503	3.605	30	40	IHEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)ccc1OCc1ccccc1	222349883	HIBAYBYCNIOLTE-ROZKRIOYSA-N	428.488	3.661	30	40	IHEB	
N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)c2ccccc21	226669112	FUUZDTUHIRWHNX-KMWMWPNMSA-N	446.510	3.948	30	40	IHEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCC(=O)O	408910011	INKZYLYTGZBKTP-OCKHKDLRSA-N	438.234	3.665	30	40	IHEB	
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3ccco3)c(=O)n21	6237864	MANTVZJKFXTYTI-PGGUJSHWSA-N	444.512	3.579	30	40	IHEB	
Cc1ccc(Nc2nc(N/N=C/c3c[nH]c4ccccc34)nc(N3CCOCC3)n2)cc1	8683291	XFKXAGNCDBSLLL-MFKUBSTISA-N	428.500	3.688	30	40	IHEB	
COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccccc1C#N	16214893	WVWAZIHVNQLQCF-QRVIBDJDSA-N	439.496	3.916	30	40	IHEB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cccc2ccccc12	16495069	QYHKXPCSURKMNA-GOSISDBHSA-N	447.560	3.990	30	40	IHEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl	24737162	LRQYAXAERWQPMU-UHFFFAOYSA-N	436.343	3.750	30	40	IHEB	
Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)n2)cc1	24927957	WASZSPLKTDBNFN-UHFFFAOYSA-N	426.523	3.563	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1	102882089	ADHMRXRNLTYXOU-GHNGSUTGSA-N	446.297	3.526	30	40	IHEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)s1	224261574	GADPCSWXPJSXIF-NSHDSACASA-N	447.007	3.571	30	40	IHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC)c(OCC)c2)S1	409088185	FFWURPMVFMZHCW-LGMDPLHJSA-N	433.526	3.832	30	40	IHEB	
COc1cccc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O[C@H](C)C(=O)O	409227863	SEIQNUUGHCYTIJ-SVTCXGMLSA-N	427.335	3.920	30	40	IHEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1[C@@H](C)NC(=O)c1ccccc1	409327469	JYMNJBNXYGGUKA-YQVWRLOYSA-N	441.601	3.742	30	40	IHEB	
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1	2249836	IIPNISNPBLENTC-MZJWZYIUSA-N	440.463	3.581	30	40	IHEB	
C=C(C)Cn1c(SCC(=O)Nc2cccc(O)c2)nc2sc3c(c2c1=O)CCC3	8704580	KESSLTQGHIMEPJ-UHFFFAOYSA-N	427.551	3.959	30	40	IHEB	
CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	13843691	KESRWOSQKNVWBB-IECUCWQJSA-N	429.567	3.742	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC	19536109	CHKSZORJECBQSE-LJQANCHMSA-N	429.513	3.880	30	40	IHEB	
C=CCNS(=O)(=O)c1cc(C(=O)Nc2nc3c(s2)CCCCC3)ccc1Cl	21138763	COHXUNGZRIVECX-UHFFFAOYSA-N	425.963	3.782	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(N3CCCC3)o2)cc1S(=O)(=O)N(C)Cc1ccccc1	40284143	BLMSZGVKBRHTJZ-UHFFFAOYSA-N	426.498	3.536	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	101317341	SMDMXUJVZPSMEZ-UGJKGHESSA-N	434.970	3.574	30	40	IHEB	
CCC(/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104251645	AUHPJQIBIFQCID-XFQWXJFMSA-N	446.336	3.595	30	40	IHEB	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](C)CC2=O)N1	6280972	FRWWHHCIPSYBJE-QKFKETGDSA-N	431.492	3.971	30	40	IHEB	
CN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1nc2ccccc2s1	12417028	RGSUOPAGOQASQG-BIDVBJRCSA-N	441.494	3.795	30	40	IHEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	14133295	OKGMEPYDXYGJSP-UHFFFAOYSA-N	439.497	3.991	30	40	IHEB	
COc1c(F)c(F)c(S(=O)(=O)Nc2ccccc2OCC(F)(F)F)c(F)c1F	24980890	VEFJHBWONGOKMS-UHFFFAOYSA-N	433.301	3.994	30	40	IHEB	
CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)c2cc(OC)ccc21	28182788	XIVHYGMAEFNNNU-CFRMEGHHSA-N	447.535	3.739	30	40	IHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32505116	ASTNLUZOSRQYTN-YRUMVWCYSA-N	434.505	3.743	30	40	IHEB	
COc1ccc(-c2nc(NCc3ccc(OC(F)F)c(OC)c3)nc(O)c2C#N)cc1	40130009	UZZLDMGDBLGCHF-UHFFFAOYSA-N	428.395	3.952	30	40	IHEB	
CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1/N=C(\O)CCN1CCC(C(=N)O)CC1	82110997	CXGONLLIEPBLBM-UHFFFAOYSA-N	446.504	3.587	30	40	IHEB	
N#Cc1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)sc2c1CCC2	101203714	BAHMICKIMLJWAN-AFHBHXEDSA-N	429.501	3.672	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1F	102519826	XBCFBCDXMWAPIA-YHSLPNTHSA-N	425.456	3.607	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1	102933151	CNBOJQGGKAJLSV-NHFXJNLRSA-N	428.916	3.640	30	40	IHEB	
CCN/C(=N\c1ccc(C(=O)OC)cc1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O	105532488	YXBXHHRXRBVRAS-QGZVFWFLSA-N	445.928	3.789	30	40	IHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC#N	409298038	VNLPAHNCJQDWBS-UHFFFAOYSA-N	441.285	3.651	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1C	921981	PMFDKDQKMBDGBV-NRFANRHFSA-N	426.488	3.673	30	40	IHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1	8739364	NWUFWEVSYWQEEX-FQEVSTJZSA-N	448.431	3.561	30	40	IHEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCC(O)(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2	8791278	OUNZEIYMOPNVQS-WWFQQLSUSA-N	439.596	3.583	30	40	IHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4c(F)cccc4F)n(CC(C)C)c3nc12	9222226	OOKFMEOGCBKRCS-XHLNEMQHSA-N	447.445	3.505	30	40	IHEB	
N#Cc1ccsc1NC(=O)CN1CCN(Cc2csc(-c3ccsc3)n2)CC1	27113027	XUJJVVOUPRFGIE-UHFFFAOYSA-N	429.596	3.561	30	40	IHEB	
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)ccc1OC	30861847	VTUUORKPVQJUHI-UHFFFAOYSA-N	438.509	3.575	30	40	IHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32505112	ASTNLUZOSRQYTN-SQMCUVOGSA-N	434.505	3.743	30	40	IHEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OS(=O)(=O)c1ccc(C)cc1	408889203	ASDWBXZXRHKZHP-WSDLNYQXSA-N	442.453	3.521	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cccc(OCC)c2O)C1=O	409054093	RFCVWNBXWMQHNU-LGMDPLHJSA-N	439.489	3.652	30	40	IHEB	
C#CCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21	1186380	CYVDYHGPZDMDRR-PDGQHHTCSA-N	448.276	3.703	30	40	IHEB	
Cc1cc(C)cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)c1	2435127	BMGGFERRUIPCOE-XAYXJRQQSA-N	425.492	3.768	30	40	IHEB	
COCCCN1COc2ccc3c(c2C1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C3=O	12442612	LITPJJJMJQTQTF-GRSHGNNSSA-N	441.480	3.517	30	40	IHEB	biogenic
CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccc(OC(F)F)cc1	15980035	KNBSPBRCFHBIIK-LVPWGZCBSA-N	444.463	3.952	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(Cc2cccnc2)CCO1	19016025	GRAYIKZTFXQMBQ-VWLOTQADSA-N	433.577	3.926	30	40	IHEB	
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCCCCO)c3)c(=O)c2c1	20719322	WBSNNJRILHMLGM-UHFFFAOYSA-N	435.524	3.541	30	40	IHEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(C)C)cc1	32507976	FMSVNHCVPQMACE-QPBJCBRQSA-N	442.606	3.963	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1	100231854	MRXNDZGLIVZYFX-KKTJTWDDSA-N	437.839	3.895	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	100237215	JEVSHMCMAQZPOA-GMXJHKFSSA-N	443.459	3.561	30	40	IHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c(OC)c1OC	102577883	BEQBKTCFLJOROO-LJQANCHMSA-N	447.491	3.756	30	40	IHEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccs1	102752726	PWUWHPYCJHYJJW-DPEHCCBOSA-N	431.470	3.682	30	40	IHEB	
CCCn1/c(=N\C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102918869	OZNYPHVUKLPWKD-OOAXWGSJSA-N	431.883	3.634	30	40	IHEB	
C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl	408570124	ZQIJFKGYSLCOSM-BWKHYTDRSA-N	439.899	3.959	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1F	409366452	RYSFFHGFRDSMON-UHFFFAOYSA-N	434.383	3.611	30	40	IHEB	
COc1ccccc1-n1cnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	2641426	ONGPSPSSZHGQBY-UHFFFAOYSA-N	425.539	3.819	30	40	IHEB	
N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1cc(Br)ccc1Cl	6189097	OTMHKGKPJFOSQI-UHFFFAOYSA-N	437.750	3.928	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1OC	9185643	ATOISKIURNCVIY-HXUWFJFHSA-N	438.411	3.922	30	40	IHEB	
CCOc1ccc2ccc(OCC)c(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)c2c1	9236015	JPIQJBNQECYSMH-VULFUBBASA-N	439.491	3.849	30	40	IHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3cccc(F)c3)c([N+](=O)[O-])c2)cc1	9613172	ZFEYVFARMQASPC-LPYMAVHISA-N	444.444	3.989	30	40	IHEB	
Cc1nc(COc2cccc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)c2)cs1	12922117	BYPHZUFUMOQUIS-UHFFFAOYSA-N	432.549	3.860	30	40	IHEB	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1	36528443	AJKMPGNMXMRXLW-HYARGMPZSA-N	434.460	3.665	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(O)c2)cc1Cl	102714101	ZDTNNXVZXVNWJR-LFVOPCPISA-N	440.839	3.977	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccn2)cc1	102729969	IGBCIVNQILLAEF-HOGKFDNTSA-N	437.540	3.634	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1OC	102862419	FAGYAXKVTLWJOP-HOGKFDNTSA-N	430.460	3.721	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c(OC)c1	102869284	OKGXAIMMVZHVLZ-JBCNATCCSA-N	434.448	3.935	30	40	IHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1	408702706	PCGVKOHSKVABKV-NRFANRHFSA-N	437.492	3.867	30	40	IHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1	409170498	VZXTZMZWKVQPOR-VXLYETTFSA-N	438.461	3.655	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	1450494	BPFHSQWPXXLMDV-IBGZPJMESA-N	435.392	3.683	30	40	IHEB	
CCOCCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)S/C1=N\c1ccccc1	8722417	DCWIUUIWHBBNHP-MIIQOVFOSA-N	440.521	3.879	30	40	IHEB	
C=CCN(C(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)c1nc2c(s1)CCCC2	15968980	WESGKNHMVIMNDU-UHFFFAOYSA-N	433.599	3.885	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1	16699792	MJYWBTHODORLSR-OAQYLSRUSA-N	426.488	3.754	30	40	IHEB	
CC(=O)c1cc(C#N)c(SCC(=O)NCc2c(C)nn(Cc3ccccc3)c2C)nc1C	24788068	GEISFJVSLJMAHL-UHFFFAOYSA-N	447.564	3.734	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1	102861770	QOPRZJNDNDYWJA-MOBKVPTQSA-N	430.460	3.721	30	40	IHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)cc1	106361212	GJAVPBRFYSLHML-KERPPPICSA-N	430.460	3.654	30	40	IHEB	
N#Cc1cc(N)c(N2CCN(c3ccc4c(c3)OCO4)CC2)n1Cc1ccccc1Cl	225871546	DBRCZHIUFJKJRC-UHFFFAOYSA-N	435.915	3.699	30	40	IHEB	
CCOc1ccc(N=C2S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2CC)cc1	408961126	AGWLYBNJWLOWMX-GIFQUSADSA-N	425.510	3.573	30	40	IHEB	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@@H]1COc2ccccc2O1	8862499	CHABHLXWDHCOJC-FQEVSTJZSA-N	434.521	3.658	30	40	IHEB	
CCCCCn1/c(=N/C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9209656	IGJYSWJOOFIJHI-QUPMIFSKSA-N	443.482	3.900	30	40	IHEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)C)cc2)c1	32503509	INBCLBFESGTVEO-DGACYOFESA-N	442.606	3.963	30	40	IHEB	
CNC(=O)COc1ccc(/C=C/C(=O)c2ccc(N3CCCCC3)c(F)c2)cc1OC	40139764	SNSRFNPHAMVLJX-UXBLZVDNSA-N	426.488	3.846	30	40	IHEB	
CCCCCCCCCCNC(=O)CSC(=S)N(CCC(=O)O)CCC(=O)O	100934075	GYIAYZXUIFGHQR-UHFFFAOYSA-N	434.624	3.513	30	40	IHEB	
Cc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	101310720	PCYNRYAJWOURHH-SBONIWPVSA-N	428.579	3.538	30	40	IHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1	102553363	DSEMJFSTWYFXNB-HOGKFDNTSA-N	437.540	3.634	30	40	IHEB	
C=CCOC(=O)[C@@H]1[C@@H](C(=O)O)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl	102846725	FIVWWYSCGLNNRD-XNPHGXEZSA-N	428.910	3.878	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)O)CC(=O)N2CCc2ccccc2F)cc1	103852027	OSWPRHJVGVINAC-LWVPEANGSA-N	444.484	3.651	30	40	IHEB	
C=CCSc1nnc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)s1	225224758	PRDWYFJPLJWZHX-UHFFFAOYSA-N	440.616	3.618	30	40	IHEB	
C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1	2344269	VBYVZASMHUUGIH-IBGZPJMESA-N	447.926	3.946	30	40	IHEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)c1	2369032	KHKKONBGWDTCIT-VULFUBBASA-N	428.496	3.730	30	40	IHEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(Br)c2)ccc1OCC#N	3284724	DHHVMLUFTBLLKJ-SOFGYWHQSA-N	445.269	3.555	30	40	IHEB	
C[C@H](OC(=O)COc1ccc(Cl)cc1Br)C(=O)Nc1ccc(C#N)cc1	9634489	FYPZNHFADRGSGU-NSHDSACASA-N	437.677	3.923	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)o1	19938564	KNCULBMFJRNXFR-OAQYLSRUSA-N	426.513	3.905	30	40	IHEB	
N#Cc1ccc(C(=O)N(CCN2CCOCC2)c2nc3c(Cl)cccc3s2)cc1	22998254	WYGWDTSRYGUEDD-UHFFFAOYSA-N	426.929	3.800	30	40	IHEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=S)Nc1cccc(Cl)c1)OCO3	35314821	NWTQRWYDWAPWAO-UHFFFAOYSA-N	425.901	3.887	30	40	IHEB	
C[C@H](OC(=O)c1[nH]nc(-c2ccccc2)c1Br)C(=O)Nc1ccccc1C#N	84098261	NKNLVTHKNVXCKQ-LBPRGKRZSA-N	439.269	3.895	30	40	IHEB	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)ccc1Cl	100231159	GFXHOXSPAONPJO-AQZBMWFUSA-N	436.851	3.685	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(F)c3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225671098	DFBZIDNPIPZLGT-WOIUINJBSA-N	433.501	3.536	30	40	IHEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2)cc1	226077548	VKIWWDZBLDDYJK-UHFFFAOYSA-N	449.532	3.591	30	40	IHEB	
COc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c1OC	409057334	JWZKNLNJGBDAQW-SEOIAPGZSA-N	443.437	3.544	30	40	IHEB	
CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nc(-c3ccc(C)cc3)c(C#N)c(=O)n12	1016934	KTEBGPBKVLYRPI-UHFFFAOYSA-N	433.855	3.557	30	40	IHEB	aggregator
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1707002	IASNEQDWRXBECK-LAVVCGCLSA-N	430.541	3.952	30	40	IHEB	biogenic
Cc1nc(N/C(O)=N/S(=O)(=O)c2ccccc2Cl)nc(O)c1Oc1ccccc1	6077932	GNCLWIGQWXDKSQ-UHFFFAOYSA-N	434.861	3.651	30	40	IHEB	
C=CCn1c(COc2cc(C)ccc2C)nnc1S[C@@H](C)C(=O)Nc1nnc(C)s1	9304067	OWMFNBZUGYZDLU-AWEZNQCLSA-N	444.586	3.939	30	40	IHEB	
O=C1[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2ccncc2)N1Cc1ccco1	12195143	OTQXZBYEFUKSSQ-LXYRJJAWSA-N	435.465	3.660	30	40	IHEB	
CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)cc2)/C(=N/c2cccc(Cl)c2)S1	13424337	CHGVDSSQRQLVJE-YQMDHOPXSA-N	431.945	3.659	30	40	IHEB	
COc1cc2c(cc1OC)[C@H](c1ccccc1)N(S(=O)(=O)c1cccc(C#N)c1)CC2	16085542	WJSCRIVGNNLNIR-DEOSSOPVSA-N	434.517	3.912	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccccc1	19857940	PHJIJJYJMRWNHP-XPGWFJOJSA-N	437.517	3.682	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(OC)cc3s2)cc1	23203287	XREPAUVZPFMQPR-UHFFFAOYSA-N	443.550	3.920	30	40	IHEB	
COc1ccc(/C=N\Nc2cc(C)nc(NS(=O)(=O)c3ccccc3Cl)n2)cc1	33933657	NPOIHHJRIANHIG-MTJSOVHGSA-N	431.905	3.694	30	40	IHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)c1	101313308	NKYWJRVVLLUPOK-ZHHPLPSFSA-N	434.536	3.933	30	40	IHEB	
C=CCNC(=O)CCc1c(C)nc2cc([C@H]3CCCN(C[C@H]4CC=CCC4)C3)nn2c1O	257249848	JJZRFZFCDWCGLK-PMACEKPBSA-N	437.588	3.514	30	40	IHEB	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3[C@H](OC(C)=O)C[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@H]3C[C@@H]3O[C@@]32C1	257349405	NYTQPMDIIMFGFG-YHADZGMFSA-N	432.557	3.839	30	40	IHEB	
CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)NC1=S	409008455	YYDGRZOOTCXHOW-MFOYZWKCSA-N	427.913	3.877	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(OC)cc1	409329038	CBZBMLVKLWYQAK-UHFFFAOYSA-N	438.509	3.657	30	40	IHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(O)c2)c1	702428	AEKFRQDWMXDLMJ-QFIPXVFZSA-N	430.460	3.964	30	40	IHEB	
C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)c(OC)c3)N2C1=S	2090667	VYWBJMZESRVWOD-AVRDEDQJSA-N	433.533	3.814	30	40	IHEB	biogenic
CCn1c(CC(=O)Nc2cc(C)ccc2C)nnc1SCC(=O)c1ccc(C#N)cc1	9095802	ZGJMVJIXVBLEKR-UHFFFAOYSA-N	433.537	3.943	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OCC)c(F)c3)cc21	9171513	UCAKXHVHIRPHRA-UHFFFAOYSA-N	448.516	3.963	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CCCC2)n(Cc2cccs2)c1C	9730207	HTWXZGBXPMPRGH-UHFFFAOYSA-N	441.586	3.919	30	40	IHEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	12698684	XVSMKRPQIICSQZ-KRWDZBQOSA-N	427.526	3.529	30	40	IHEB	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)c1	13470830	FBVBOZPKHNASKT-QFIPXVFZSA-N	438.524	3.505	30	40	IHEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)C)cc2)c1	32503507	INBCLBFESGTVEO-QPBJCBRQSA-N	442.606	3.963	30	40	IHEB	
N#CCc1ccc(OC[C@@H](O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1	32854230	CSMPARYMOCFZJI-SFHVURJKSA-N	435.480	3.770	30	40	IHEB	
CCCCOc1cccc(N2/C(=N\C(=O)C(CC)CC)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310550	DZRMXUAJPIVELE-NJOYMBDGSA-N	438.615	3.903	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1Cl	102930916	SMVJMSOXVWLXFP-YDJIHCHBSA-N	428.916	3.722	30	40	IHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNC4CCN(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132	8738317	XGQWRBZNQZVZFX-WRMBYBKZSA-N	438.612	3.766	30	40	IHEB	biogenic
C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3sccc3C#N)cc2[N+](=O)[O-])C1	9127311	NRZKNWZIYFOUFL-KBPBESRZSA-N	442.497	3.806	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	9380372	FJVMUJPTPLWSEP-KUHUBIRLSA-N	429.494	3.523	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	13124165	XXGPIXXKABLHOD-GCJKJVERSA-N	437.492	3.770	30	40	IHEB	
CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(OC)cc2)S1	13424332	RGLHXASVYDVSMJ-YQMDHOPXSA-N	431.945	3.659	30	40	IHEB	
C=CCSc1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1	14867777	DTGRTTXKJPPUDL-UHFFFAOYSA-N	440.612	3.796	30	40	IHEB	
CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	19314543	FQRDFRZLZYDRCG-LJQANCHMSA-N	442.468	3.881	30	40	IHEB	
COCCCn1cc(C(=O)c2cc(OC)ccc2OCc2ccccc2)cc(C#N)c1=O	21326366	DDFYWRAMUYNJGA-UHFFFAOYSA-N	432.476	3.575	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(O)cc1	102726288	MWCRCNWBUYINLY-HOGKFDNTSA-N	439.508	3.804	30	40	IHEB	
CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1c(C)cccc1C	408909831	IKUHHFKUMUYIKN-NVHABHRXSA-N	439.537	3.800	30	40	IHEB	
Cc1cc(N2C(=O)C(Nc3ccccc3)=C([n+]3ccccc3)C2=O)ccc1Br	2388167	XGTBTNSNRKDVCG-UHFFFAOYSA-O	435.301	3.899	30	40	IHEB	
Cn1c(-c2ccccc2)cnc1SCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2	9350338	NZAPMRIVWYWEFX-UHFFFAOYSA-N	434.521	3.897	30	40	IHEB	
C=CCn1c(SCC(=O)NC2CCCCCC2)nnc1[C@@H]1COc2ccccc2O1	12695727	MITVWAGKIQIGME-IBGZPJMESA-N	428.558	3.908	30	40	IHEB	
Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1C	15934797	RDRFBBBZXXSGHG-UHFFFAOYSA-N	429.542	3.572	30	40	IHEB	
C=CCN(C(=O)CNc1ccc(OCC)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1	57836418	BGTGIXPMTSVSJV-UHFFFAOYSA-N	443.569	3.501	30	40	IHEB	
CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S/C1=N/c1ccc(Cl)c(C(=O)O)c1	100260924	PNMNXDVGNAKRCN-XYKKRWIWSA-N	433.829	3.886	30	40	IHEB	
CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100973570	NHEZQROIPCOIJZ-QLJNEMMGSA-N	431.495	3.584	30	40	IHEB	
CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408731286	LMJUMSIDOLILLM-OAQYLSRUSA-N	441.509	3.954	30	40	IHEB	
CCOC(=O)c1c(/N=C/c2ccc(OCC(N)=O)c(OCC)c2)sc2c1CCCC2	409198979	AOFFCQOHQPKOCR-WYMPLXKRSA-N	430.526	3.817	30	40	IHEB	
N#Cc1ccccc1Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c2ccccc21	409392131	LIIVVXXMDGDYHV-LPYMAVHISA-N	447.454	3.623	30	40	IHEB	
C=CCN1CCN(C(=O)c2cccc(OC)c2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	585169032	UGMUICQUBSSPBG-VWLOTQADSA-N	441.531	3.839	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl)c1ccccc1	8438686	CFQMKTGZVPSIPQ-SFHVURJKSA-N	436.291	3.581	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CCCC2)n(-c2ccc(F)cc2)c1C	12585956	KYBJYNPBDUXKHU-UHFFFAOYSA-N	439.520	3.937	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC	13049974	WBTMVYVPHFGVDI-LFVRLGFBSA-N	433.508	3.951	30	40	IHEB	
CN/C(=N/c1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	13370877	BETINAJYWVEFSW-HNNXBMFYSA-N	436.306	3.860	30	40	IHEB	
Cc1nc(C(=O)N[C@@](C)(C#N)COc2ccc(F)c(F)c2)nn1-c1ccc(Cl)cc1	84280457	OMNJYKBQKGHJBX-FQEVSTJZSA-N	431.830	3.598	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1	102806375	GQGMUXBGOPMTMB-HOGKFDNTSA-N	431.492	3.712	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(F)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218672976	IIECWERMUFMHTP-JQVVWYNYSA-N	433.501	3.536	30	40	IHEB	
Cc1cc(I)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1O	408974962	GSWWLSOXRFFQJE-FRKPEAEDSA-N	442.169	3.568	30	40	IHEB	
CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409289784	OZKDFTWHAJXAEG-UHFFFAOYSA-N	445.273	3.911	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Br)cc2F)o1	409404433	CSPPGZBZROCFKR-JLMKVHRTSA-N	429.245	3.989	30	40	IHEB	
Cc1cccc(C)c1-n1c(S[C@@H](C)C#N)nnc1-c1cccc(S(=O)(=O)N(C)C)c1	2657690	XBEJWEQPAVADNL-INIZCTEOSA-N	441.582	3.806	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3Cl)nnc12	3599489	IHWZZGILKKYNMM-UHFFFAOYSA-N	425.901	3.614	30	40	IHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N1c3c(ccc(C)c32)C(C)=CC1(C)C	4294843	QQXKAAISZOUIHS-AREMUKBSSA-N	448.519	3.546	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2	9313393	UESRJSOMTMLJAA-JOCHJYFZSA-N	446.434	3.770	30	40	IHEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCc2cc(C)no2)c1	32829667	IUKDJUOVQPGNHP-UHFFFAOYSA-N	442.493	3.730	30	40	IHEB	
C=CCn1ncc(CN2CCC(C[C@@H]3CC(c4ccc(C)cc4)=NO3)(C(=O)O)CC2)c1C	72389739	JPJXFXOICSVGNL-QFIPXVFZSA-N	436.556	3.936	30	40	IHEB	
CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100895772	IMUYHLFFAOLDIQ-GWSFVKJMSA-N	446.550	3.693	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	102799699	GTKWUKPEWHQCKS-SELCWUDQSA-N	430.844	3.706	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1	102857035	SCKUDFVSJVGQJB-JBCNATCCSA-N	426.513	3.750	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O	409055262	YDWBYDDAFMGWNH-ATVHPVEESA-N	438.461	3.765	30	40	IHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O	1531318795	ZUHIWWQGVRTCQP-SRZZPIQSSA-N	445.273	3.998	30	40	IHEB	
COc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc(OC)c1OC	2249841	NNKJCFAJJYAGCW-NSHDSACASA-N	445.566	3.897	30	40	IHEB	
CCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	3669995	RMHPGWUWSKEMFO-GOSISDBHSA-N	441.431	3.755	30	40	IHEB	biogenic
CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])c1	8667153	NAZXPGOWNUINLU-WSDLNYQXSA-N	437.283	3.844	30	40	IHEB	
C=CCOC(=O)COc1ccc2c(c1)c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13	8792322	XFDWHBIZPNSAJV-UHFFFAOYSA-N	444.443	3.717	30	40	IHEB	biogenic
C=CCn1c(SCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)nc2sc(CC)cc2c1=O	10418470	DDFGMNZOUANCDP-BBRMVZONSA-N	448.614	3.703	30	40	IHEB	
N#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)c1	30521121	GJUFTDLCMKHGKW-UHFFFAOYSA-N	441.553	3.932	30	40	IHEB	
Cc1cccc(C)c1-n1c(=C(C#N)C#N)s/c(=C\c2cccc(Cl)c2Cl)c1=O	34697440	VUTBJLCOMLMFGM-MFOYZWKCSA-N	426.328	3.849	30	40	IHEB	
O=S(=O)(/N=C(\O)[C@@H]1C[C@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2	84363570	NSXHSKPGMWKDRF-LSDHHAIUSA-N	438.299	3.669	30	40	IHEB	
C=CCOc1c(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cccc1OC	408532015	NCIRINMACNGXIM-PTNGSMBKSA-N	432.548	3.868	30	40	IHEB	
CC(=O)Oc1ccc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409297516	LKNDDNNDLAIPAL-UHFFFAOYSA-N	434.677	3.928	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1	1826585	YLBLZGCXPLHYJK-BOPFTXTBSA-N	441.490	3.706	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(F)c1	4767547	SWNBIJGPZMNYEY-NQZBTDCJSA-N	441.499	3.925	30	40	IHEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1	19633665	SRPPPFIRPHBIAO-ZVHZXABRSA-N	441.484	3.676	30	40	IHEB	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@]23O[C@H]13	27629107	SCULJPGYOQQXTK-CMRNFVTFSA-N	442.552	3.800	30	40	IHEB	biogenic,in-vitro
Cn1c([C@H](C#N)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc2ccccc21	33697386	WDGPKBANZWELSM-LJQANCHMSA-N	436.537	3.628	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2cc(Cl)cc(Cl)c2)sc2cc(S(N)(=O)=O)ccc21	100874620	NYRWYMIVPXBBQS-FXBPSFAMSA-N	442.349	3.584	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc(C(=O)O)cc1	107565690	LRXDRLPNTRWNDR-UFFVCSGVSA-N	436.331	3.544	30	40	IHEB	
C=CCN1CCN(C(=O)c2cc(C(C)C)n[nH]2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	257223636	DYGIZTBKUBOITN-DEOSSOPVSA-N	443.551	3.677	30	40	IHEB	
COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(Br)cc1OCC(=O)O	409097509	GVODVWFXXYZYLL-GEVRCRHISA-N	448.195	3.781	30	40	IHEB	
Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)c12	10772373	JNDOVSQDKLLRBG-MRXNPFEDSA-N	439.475	3.999	30	40	IHEB	
C=CCS(=O)(=O)N1CC[C@@](Cc2cccc(-c3ccc(C)cc3)c2)(C(=O)N(C)C)C1	19212622	VLIJRGFZHNNWNN-DEOSSOPVSA-N	426.582	3.501	30	40	IHEB	
C=CCn1c(S)nc2cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCCO4)ccc2c1=O	32742122	PPFBDBSFXWZJNF-AWEZNQCLSA-N	437.521	3.524	30	40	IHEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)Nc1ccc(F)cc1F)OCO3	35311297	UTNWFLVYXZEWKR-UHFFFAOYSA-N	425.395	3.737	30	40	IHEB	
CCCOc1ccc(CN2C(=O)CS/C2=N/N=C/c2ccc(OC)c(OC)c2)cc1	100184309	MSUYTHVYEAQPGJ-BXBPIDJQSA-N	427.526	3.958	30	40	IHEB	
CN(C)/C=C1/S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(C2CCCCC2)C1=O	100973362	OICWQWQLRWVHFX-OFUYBPKBSA-N	434.008	3.757	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OC	408804330	XPSZMIZJTDFMRY-MHWRWJLKSA-N	438.867	3.644	30	40	IHEB	
C#CCOc1c(Br)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OC	409093487	ZWRAEAWUCHGAON-WJDWOHSUSA-N	449.370	3.860	30	40	IHEB	
Cc1cccc(N(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)c1	8677620	MNSYURHWSREJOF-LJQANCHMSA-N	436.533	3.572	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nnc1-c1ccncc1	8753262	VLIXKQPJRVGHRR-HNNXBMFYSA-N	433.537	3.799	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1cccs1	8987828	CBRXTXVEINBLTA-YDJIHCHBSA-N	428.554	3.910	30	40	IHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)c(OC)c1	9086020	PCCUDGBIHUGNAH-IBGZPJMESA-N	426.425	3.687	30	40	IHEB	
Cn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)nnc1C1CC1	9171534	XPVGKMXCNUUXEY-UHFFFAOYSA-N	434.550	3.947	30	40	IHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1	9253224	CHHNOWWYWUEGOP-LJQANCHMSA-N	425.448	3.726	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1	9428304	RWWWYDYDJFSHKW-IBGZPJMESA-N	449.375	3.875	30	40	IHEB	
COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(OC)c1OC	9492282	ALZTWLWUXJXERJ-CQSZACIVSA-N	443.569	3.841	30	40	IHEB	
C[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9727943	VJJYUQFNDOOUAR-LBPRGKRZSA-N	440.554	3.689	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1	12561315	AWESLHYIVDCDEB-CIAFOILYSA-N	442.444	3.673	30	40	IHEB	
N#Cc1c(NC(=O)CSc2nnc(COc3ccccc3)[nH]2)sc2c1CCCC2	14133606	WYQLGBPXALUCIP-UHFFFAOYSA-N	425.539	3.926	30	40	IHEB	
O=C1CCCC2=C1[C@H](c1ccccc1[N+](=O)[O-])n1nc(SCc3ccccn3)nc1N2	18198871	ZUCGUXNYTAMFOV-IBGZPJMESA-N	434.481	3.896	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1	20229974	PPZJLXZYCRORPL-HXUWFJFHSA-N	426.538	3.843	30	40	IHEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1OCc1ccccc1	100200516	HIBAYBYCNIOLTE-AJJRWOLOSA-N	428.488	3.661	30	40	IHEB	
CCCCCn1/c(=N\C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3ccccc3nc21	102920477	AVFMJRLESYETTR-HFTWOUSFSA-N	429.455	3.591	30	40	IHEB	
Cc1cc2nc(C/C(=N\O)c3ccncc3)c(C/C(=N\O)c3ccncc3)nc2cc1C	104241351	KDQHIKAXLQVUFZ-CZYCKNNWSA-N	426.480	3.879	30	40	IHEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	408815716	UERPYBIZXFDZLI-SFQUDFHCSA-N	441.281	3.989	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccccc3F)c3ccccc23)C(=O)NC1=S	408902511	ISXLKCQHHXYRBQ-CPNJWEJPSA-N	433.508	3.950	30	40	IHEB	
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2c(O)ccc3ccccc23)C1=O	2630354	SQJLJCPOOCTJPX-XZVVGHKBSA-N	425.391	3.948	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1F	4786616	JTSBLZCBSZDXSN-NQZBTDCJSA-N	441.499	3.925	30	40	IHEB	
CN(C)S(=O)(=O)c1cccc(NC(=S)NN=C2c3ccccc3-c3ccccc32)c1	9373150	KADNCLXXYSHQFH-UHFFFAOYSA-N	436.562	3.656	30	40	IHEB	
CCN1CCN(c2ccc(/N=C/c3cc(I)ccc3O)cc2)CC1	9934838	HHHSUPLNYJAIAQ-KGENOOAVSA-N	435.309	3.889	30	40	IHEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(Cl)cc1Cl	11692254	ZXUUIVBTYSZKBG-TVLIKWEDSA-N	427.291	3.604	30	40	IHEB	
CCOc1cc(/C=N\O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	16688532	GQSPQWUYJYVULG-NVMNQCDNSA-N	442.209	3.985	30	40	IHEB	
N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)cc1	19859779	XZCBNAAMHFRODC-QGZVFWFLSA-N	431.945	3.587	30	40	IHEB	
C(=N\Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)\c1ccc(Oc2ccccc2)cc1	32929376	CZMWKOJOPMSIKN-BWAHOGKJSA-N	445.527	3.547	30	40	IHEB	
C=CCn1c(SCc2nc(-c3ccc(C)cc3)no2)nc2cc3c(cc2c1=O)OCO3	33279716	HTTCOIFDACRSEW-UHFFFAOYSA-N	434.477	3.962	30	40	IHEB	
N#Cc1ccccc1Cn1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc21	100237237	FUUZDTUHIRWHNX-ISAHBHQYSA-N	446.510	3.948	30	40	IHEB	
CCCOc1ccc(CN2C(=O)CSC2=NN=Cc2ccc(OC)c(OC)c2)cc1	239347332	MSUYTHVYEAQPGJ-UHFFFAOYSA-N	427.526	3.958	30	40	IHEB	
Cc1ccc(C)c(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408742131	POAKXWISEDUXAH-LKKXKRCMSA-N	430.327	3.832	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC	408810544	UAUPTQMSDGDFRI-OVCLIPMQSA-N	445.258	3.680	30	40	IHEB	
C=CCOc1c(Br)cc(Br)cc1C=C(C(=O)OC)C(=O)OC	409048889	UMILDDGXDJTTIK-UHFFFAOYSA-N	434.080	3.506	30	40	IHEB	
Fc1ccc(-c2cnc(Nc3cc(C[C@H]4COCCN(C[C@H]5CO5)C4)ccn3)s2)cc1	2037849893	FANIOBBKIUFGON-XLIONFOSSA-N	440.544	3.978	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)n(-c2cccc(F)c2)c1C	9204872	JFXNCFQXUUJTAB-UHFFFAOYSA-N	434.471	3.904	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(OCC)c2)C(=O)NC1=S	9260154	VJIOPBGXFRELRM-CPNJWEJPSA-N	436.533	3.785	30	40	IHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9362793	NMPQEOCFJMKILO-SFHVURJKSA-N	425.397	3.881	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2	9455375	JUCRMYBPINBCGU-JOCHJYFZSA-N	428.444	3.631	30	40	IHEB	
C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccs4)n3N)c2C#N)C1	13120806	UIUJPQSCLJDSEQ-SNVBAGLBSA-N	430.584	3.509	30	40	IHEB	
COc1cc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)cc(Br)c1O	16050717	LGMNQRXHBGQCMA-RUDMXATFSA-N	434.286	3.526	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	18198034	WAMKCEXKGDBMSK-NYHFZMIOSA-N	447.451	3.619	30	40	IHEB	
C=C(C)COC(=O)c1cccc(S(=O)(=O)N(C)c2cc(Cl)c(OC)cc2OC)c1	18273033	JJGVFQJYZIVCIN-UHFFFAOYSA-N	439.917	3.915	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)c(OC)c1	20171011	RKHARMVRSITIHB-FQEVSTJZSA-N	444.553	3.685	30	40	IHEB	
C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1	20263842	ICDZZZDJZJFCNK-FQEVSTJZSA-N	426.538	3.843	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@H]1c1cccnc1	20309945	RPFLIFHLSNLJHX-JOCHJYFZSA-N	437.540	3.714	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1	102499976	QWDKZJPPBVCERK-WOOAAIBNSA-N	429.856	3.635	30	40	IHEB	
CCOc1cc(/C=C2/Sc3ccccc3C2=O)ccc1OCC(=O)N1CCOCC1	409336714	UHADFPZZHKLNBZ-KGENOOAVSA-N	425.506	3.652	30	40	IHEB	
N#Cc1ccc(Nc2cnc([C@@H]3CCCCN3Cc3cnn(C4CCCC4)c3)cn2)cn1	585294875	VSFKVTMRZINJNX-QHCPKHFHSA-N	428.544	4.526	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3Cl)nnc12	3281107	NHTBBNSUWOAESH-UHFFFAOYSA-N	443.891	3.754	30	40	IHEB	
Clc1cc2c(cc1/C=N/Nc1nc(N3CCCCC3)nc(N3CCCCC3)n1)OCO2	8386413	NRVVHLUUTHUHBV-YDZHTSKRSA-N	443.939	3.680	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	8834093	HYGNSTHUMGJHLM-YISMEOAQSA-N	432.498	3.682	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	9447999	USAILCUYPHGING-MMCXBBQTSA-N	448.997	3.570	30	40	IHEB	
CC1(C)CN([C@@H](Cc2ccccc2)C(=O)N/C=N/OCc2ccc(F)cc2Cl)C1=O	13397278	MFIMRDYJABQNHY-IBGZPJMESA-N	431.895	3.535	30	40	IHEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2F)cc(OC)c1OC	13568508	GFFFOCPGMKUVHI-BBRMVZONSA-N	425.456	3.856	30	40	IHEB	
COC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1	15163162	UAEIXLHSSVQSFC-FQEVSTJZSA-N	433.464	3.857	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OCC)c1	19634120	XQJVZSCLIRUUCJ-ONTRVFCTSA-N	441.524	3.652	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1	102804351	CCAAXQHUFXNFRH-JBCNATCCSA-N	435.455	3.543	30	40	IHEB	
NC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1	408761123	ICAIGPUTKMMNNT-UFWORHAWSA-N	443.164	3.958	30	40	IHEB	
CN1C(=O)S/C(=C\c2cc(Br)c(OCC#N)c(Br)c2)C1=O	408819799	RWSFQUAMLADDSC-POHAHGRESA-N	432.093	3.780	30	40	IHEB	
Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(-c3ccc(C#N)cc3)o2)C1=O	409016451	SZYUZXCPSUELDL-NDENLUEZSA-N	426.432	3.658	30	40	IHEB	
C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1	409330101	IOJDHJDRYPAGKB-ZWKOTPCHSA-N	449.580	3.925	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2ccc(Br)cc2)cc1	1439635	FUGRPPUDDSKKIK-SCLBCKFNSA-N	430.298	3.717	30	40	IHEB	
N#Cc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1Cl	9120036	GHVFOXDAOWFGOB-UHFFFAOYSA-N	428.901	3.945	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Nc2ccc(Cl)cc2C#N)c1	14360988	RSCZYNWKVGTANV-UHFFFAOYSA-N	436.921	3.895	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	15952849	AFMUKYGHMBPTNZ-RWAHWCJQSA-N	449.503	3.776	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccncc1	20291973	VKGYGXXIPRKYHV-SBUREZEXSA-N	449.551	3.715	30	40	IHEB	aggregator
N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)c1	25044325	NNKPECPKZBVOPU-UHFFFAOYSA-N	437.565	3.753	30	40	IHEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cn(C)c4ccc(OC)cc24)C3=O)CC1	32501344	PXAKFQLECZAJBQ-CFRMEGHHSA-N	447.535	3.646	30	40	IHEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101309970	DBTCSWWANGOOKC-OEUUXRTASA-N	428.579	3.538	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1	409053142	LFRCDGMGYQSREP-HKWRFOASSA-N	447.512	3.869	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F	1461043	KDXHMEZVUDMKTE-JGAQIPAXSA-N	429.488	3.780	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Cl)c1	4767721	MCQCVMPSGLKXNX-LLSQANQASA-N	431.916	3.905	30	40	IHEB	
C#CCOc1ccc(CN2CCN(c3c(F)cccc3[C@H](O)c3cccnc3)CC2)cc1	19014253	APSYRRXIRCISBU-AREMUKBSSA-N	431.511	3.637	30	40	IHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1cccc(F)c1	20309345	OECGIWLYYFGKPW-NRFANRHFSA-N	434.467	3.824	30	40	IHEB	
C[C@@H](c1nc2ccccc2s1)N1CCN(CC(=O)N(CCC#N)c2ccccc2)CC1	22802891	QEXQNUFINYIHRL-IBGZPJMESA-N	433.581	3.922	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1	59535926	FKEOPEOPCPMEMJ-LSHDLFTRSA-N	440.338	3.994	30	40	IHEB	
CCCC(C)(C)NC(=O)c1nnn(-c2cccc3c2CCN(c2ncccc2C#N)C3)c1C	71889586	WRQGTUULEULWPD-UHFFFAOYSA-N	443.555	3.714	30	40	IHEB	
COCCN1C(=O)/C(=C/c2c(OC)cc(OC)cc2OC)S/C1=N/c1ccccc1	100280157	UGEYVDKQASOTCK-JHHKTYBCSA-N	428.510	3.963	30	40	IHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)o1	102374248	LNAUGHOOWHLVKZ-JBCNATCCSA-N	426.513	3.749	30	40	IHEB	
CCCCCCCCOC[C@@H](O)CNCCNC[C@H](O)COCCCCCCCC	104060141	WAGUBPYJMQFXDY-ZEQRLZLVSA-N	432.690	3.642	30	40	IHEB	
COc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C#N)cc1	408603646	GNVPYDOVICXCHO-UXBLZVDNSA-N	434.408	3.959	30	40	IHEB	
CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)ccc1OCC(N)=O	408915298	ZFFUOJGDXDJVSJ-UHCYRAGWSA-N	439.537	3.882	30	40	IHEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O	409128118	DRANFILTOWMDRI-WOJGMQOQSA-N	438.281	3.978	30	40	IHEB	
Cc1cc(C)n(CC(=O)Nc2ccc(I)cc2C(C)C)c(=O)c1C#N	409412614	UZJWYEBTBDKSPE-UHFFFAOYSA-N	449.292	3.704	30	40	IHEB	
N#C[C@@]1([C@H]2CC(=O)N(c3ccccc3[N+](=O)[O-])C2=O)CCCc2cc3c(nc21)CCCC3	585152446	FXQIMPSDJGMJQX-BXKMTCNYSA-N	430.464	3.546	30	40	IHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(OCC)c(OC)c1	2487261	WGTKKMVXJWPBBL-HKUYNNGSSA-N	430.526	3.862	30	40	IHEB	
N#Cc1c(O)nc(SCC(=O)Nc2nnc(-c3ccccc3)s2)nc1-c1ccccc1	2746438	DIQQFLDAXNCNSM-UHFFFAOYSA-N	446.517	3.970	30	40	IHEB	
COc1cc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccco1	9561695	CTHKWIJAHJVCAR-CIAFOILYSA-N	440.437	3.736	30	40	IHEB	
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	9585894	MNKIALRIWFMGPP-UHFFFAOYSA-N	431.539	3.931	30	40	IHEB	
C#CCN1C(=O)[C@@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21	10058830	BXLZSYHJCGZPIG-MPBGBICISA-N	432.701	3.789	30	40	IHEB	
COC(=O)c1c(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)sc([C@@H](C)C#N)c1C	12062553	QSEWYAOZCPCLKI-ZDUSSCGKSA-N	436.493	3.577	30	40	IHEB	
N#Cc1c(SCC(=O)Nc2c(Cl)cccc2Cl)sc2c(O)nc(=O)[nH]c12	13568737	TUMHZXUTAHUOIS-UHFFFAOYSA-N	427.294	3.599	30	40	IHEB	
COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccco2)cc1OC	13575372	ZOWHBSIWDPBFLH-NRFANRHFSA-N	446.463	3.713	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC	18008094	WBTMVYVPHFGVDI-QKFKETGDSA-N	433.508	3.951	30	40	IHEB	
C=CCc1ccc(OC[C@@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c(OC)c1	19938585	VFJLWYJYPAVCLE-QFIPXVFZSA-N	430.976	3.635	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	20228607	IFKIAHBIBDBCNB-JOCHJYFZSA-N	438.524	3.622	30	40	IHEB	
N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)c(Br)c1	20458731	JCNJCXBNBMJZCE-OTWHNJEPSA-N	437.272	3.600	30	40	IHEB	
N#Cc1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)c1	49003916	YZBJKKPEIXPISO-UHFFFAOYSA-N	427.913	3.991	30	40	IHEB	
O=c1cc(CN2CCN(c3ccccc3)CC2)occ1OC/C(O)=N/c1cccc(F)c1	56949948	XKAUUDQSSCANFB-UHFFFAOYSA-N	437.471	3.768	30	40	IHEB	
N#Cc1[nH]c(=O)n(-c2ccc(OC(F)(F)F)cc2)c(=N)c1/N=C/C=C/c1ccccc1	100408989	FGYJZBOFEPRYQG-XNFGRGBLSA-N	425.370	3.831	30	40	IHEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]1[C@@H](c1ccccc1)[C@H](C#N)C(N)=O	102071753	FMCMZHJTXJQQCN-IHPCNDPISA-N	429.505	3.558	30	40	IHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)o1	102374245	LNAUGHOOWHLVKZ-MRJHHRETSA-N	426.513	3.749	30	40	IHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1	102879209	LHJLHPQVHPFBBG-AYWGPLOBSA-N	442.471	3.783	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OC	408797955	DBLYMZIGVTWGPX-MHWRWJLKSA-N	438.867	3.644	30	40	IHEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)ccc1OC	409073819	ITSCFOWCVHWGIL-UHFFFAOYSA-N	439.508	3.982	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1OC	409290138	QYWWTAQTHNZYOU-UHFFFAOYSA-N	446.301	3.629	30	40	IHEB	
Cc1cc(/C=N/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c(O)c([N+](=O)[O-])c1	1311012	NGHCTOXORPMPBA-BUVRLJJBSA-N	434.452	3.915	30	40	IHEB	
CCCC[C@H]1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)NC1=O	6343393	FONKNVHMFWNSQG-VZMFNRANSA-N	445.566	3.874	30	40	IHEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	13424104	USKZKGWZJMUHNZ-PJXFJRINSA-N	429.473	3.593	30	40	IHEB	
COc1ccccc1CNC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N	20064565	KKLGJQYLQBJYML-UHFFFAOYSA-N	435.534	3.553	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccco1	20219848	JNUHQLORIBJJGA-HXUWFJFHSA-N	438.480	3.955	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)o1	20358351	YSXKIBOBRNAHIU-KSFYIVLOSA-N	438.524	3.832	30	40	IHEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1	24610770	UZZNKSOVJHUQIL-UHFFFAOYSA-N	431.945	3.587	30	40	IHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)c1ccccc1	32505017	QKMXPJDTDPHRLE-QWCNIOESSA-N	440.468	3.621	30	40	IHEB	
CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100973562	KESRWOSQKNVWBB-GKVQKNEHSA-N	429.567	3.742	30	40	IHEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102374326	CJSWWZJBHPOQBO-JBCNATCCSA-N	435.480	3.775	30	40	IHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)o2)cc1	222249763	XJZVAJBZILSCMI-PHZCNURESA-N	430.460	3.510	30	40	IHEB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1Cl	226061892	LDAYTWKMUMDOGO-UHFFFAOYSA-N	447.944	3.553	30	40	IHEB	
O=[N+]([O-])c1ccc(Sc2ncccn2)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	409120397	VTFLNWDZOQMTHZ-KEBDBYFISA-N	441.385	3.798	30	40	IHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)[C@H]2C[C@@H]2c2ccc(F)c(F)c2)cc1	584906795	RNROYTQVTVRROJ-XGVHZBSESA-N	433.480	3.520	30	40	IHEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(c4ccccn4)CC3)c(=O)oc2c1	8879401	NBDDLODBDKYRMQ-UHFFFAOYSA-N	447.535	3.733	30	40	IHEB	biogenic
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	8919455	GOGBKZAZMQZJGK-WOOAAIBNSA-N	443.887	3.622	30	40	IHEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1cccc(OC(F)F)c1	9254735	DUDCLIWJAPXUST-UHFFFAOYSA-N	437.468	3.791	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1	9427279	XIBJCBREHOKPGN-KSFYIVLOSA-N	431.452	3.919	30	40	IHEB	
C=CCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3cc(Cl)ccc3C)cc2C1=O	12863192	FOUVHFGIFWTRBM-UHFFFAOYSA-N	439.899	3.531	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	13552637	RJSPWXSLUXAYIO-JOCHJYFZSA-N	438.524	3.624	30	40	IHEB	
O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1ccccc1Cl	19855765	HGBQPQXALCSKCT-OEAKJJBVSA-N	443.912	3.670	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(OC)c1	20188349	KTCZCMIYCYQKMW-JOCHJYFZSA-N	438.524	3.624	30	40	IHEB	
COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc(OC)c1OC	20722524	VTWLKJJPYVTBLU-WLRWDXFRSA-N	438.440	3.668	30	40	IHEB	
N#CCc1ccc(OC[C@H](O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1	32854229	CSMPARYMOCFZJI-GOSISDBHSA-N	435.480	3.770	30	40	IHEB	
COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNCc2cccc(C#N)c2)n(C)n1	35415794	IABCAPBKAAIFQI-ZDXQCDESSA-N	441.579	3.935	30	40	IHEB	biogenic,in-vitro
CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(OC)cc4)nc3C#N)CC2)cc1	39404169	MFBKIPXZUIQYHH-UHFFFAOYSA-N	432.480	3.583	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccccn2)cc1	102733369	MUQIYHGRDKCLPP-MOBKVPTQSA-N	437.540	3.634	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102880317	SLFVUFHSJLSPJI-NHFXJNLRSA-N	431.404	3.625	30	40	IHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-]	409336316	RNVUMPWSTGVPOP-UHFFFAOYSA-N	445.273	3.998	30	40	IHEB	
COC(=O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1	8935239	NUTWCCSGNLVGPD-DAFNUICNSA-N	443.419	3.600	30	40	IHEB	
COc1cc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1OC	12323093	YMBHZJNKCBRMFF-GIPWTMENSA-N	438.440	3.668	30	40	IHEB	
O=S(=O)(/N=C1/C=C/C(=N\S(=O)(=O)c2ccccc2)c2ccccc21)c1ccccc1	18208124	DMYWAKAZWKYTMZ-MMUCEYJRSA-N	436.514	3.612	30	40	IHEB	
N#Cc1ccc(N2CCC(C(=O)NCc3cccnc3Oc3cccc(F)c3)CC2)nc1	40094337	QYZMLRZPGHXYLF-UHFFFAOYSA-N	431.471	3.812	30	40	IHEB	
Cc1c(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n2c([nH]c3ccccc32)c1C#N	100312337	DXCCWGIHSLGKPX-MZJWZYIUSA-N	436.475	3.509	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1OC	102528806	NNKHHFHJKGDMKS-NHFXJNLRSA-N	438.411	3.766	30	40	IHEB	
O=C1/C(=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c2ccccc2N1Cc1ccccc1	103313230	YCOQYSLFWSWUJI-HIXSDJFHSA-N	431.477	3.832	30	40	IHEB	
COc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(Cl)cc3)c(=O)c2C#N)cc1OC	409197329	BSVKHNLXBOVPMB-OQFOIZHKSA-N	437.839	3.643	30	40	IHEB	
CC[C@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409404015	JPRHNLWUPUKUMQ-TUEPYVCHSA-N	447.329	3.776	30	40	IHEB	
C=CCN1C(=O)/C(=C\c2cc(I)c(O)c(OCC)c2)SC1=S	9233759	TVJJJSJKYCRVKW-XYOKQWHBSA-N	447.319	3.783	30	40	IHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(OC)c1	9850663	IYXREQBNXOBLIZ-LWVPEANGSA-N	439.493	3.540	30	40	IHEB	
Cc1sc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C#N)c1C	10337538	KQOVGDCHIMHOCT-UHFFFAOYSA-N	437.974	3.929	30	40	IHEB	
C=CCOc1ccc(C(=O)N2CCC(c3cc(C(F)(F)F)n4ncnc4n3)CC2)cc1	12188539	FLOPJNPQQPQMDX-UHFFFAOYSA-N	431.418	3.728	30	40	IHEB	
CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)C[C@@H]1COc2ccccc2O1	12825302	UCWGPGOTXMJCAH-HXUWFJFHSA-N	448.523	3.718	30	40	IHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1	20150110	JWGPVQDPIXWYOE-OAQYLSRUSA-N	449.463	3.871	30	40	IHEB	
COC(=O)c1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	20738426	WCGWATUZAVCABZ-IERDGZPVSA-N	446.463	3.844	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(C)ccc3n2C)cc1	100820985	PKWPAVBDHHPMMI-GHVJWSGMSA-N	441.578	3.652	30	40	IHEB	
N#CCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F	408563073	IDQWCODZSAKPLB-LBPRGKRZSA-N	431.695	3.712	30	40	IHEB	
COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Cl)c1OCc1ccccc1C#N	409033954	GCYKLPQECDPAHK-MFOYZWKCSA-N	427.913	3.829	30	40	IHEB	
C#CCOc1ccc(C[C@@H]2SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1OC	409146826	UWCPFIIBRQVAAU-FQEVSTJZSA-N	427.547	3.687	30	40	IHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3ccccc3)C[C@H]1C)C2=O	604405024	ULDYJWUFNLJGAG-SHACYNPGSA-N	441.911	3.996	30	40	IHEB	biogenic
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	9459565	GQXTXFDTESQKJT-HSZRJFAPSA-N	443.455	3.942	30	40	IHEB	
CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2	9494390	OOIUMFYLRFTCQT-KRWDZBQOSA-N	425.510	3.955	30	40	IHEB	
N#C/C(C(=O)Nc1ccccc1)=c1/s/c(=C\C=C\c2ccccc2)c(=O)n1-c1ccccc1	9704924	JBIIMLBJNKFAJI-MXTTUICWSA-N	449.535	3.706	30	40	IHEB	
COc1ccc(-c2nc(SCC(=O)N[C@H](C)CCc3ccccc3)nc(O)c2C#N)cc1	12928858	ZVPHOVUEZDYCMP-MRXNPFEDSA-N	448.548	3.959	30	40	IHEB	
COc1ccc(N2C(=O)C(=O)/C(=C(\N)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	78549582	OQKUDHRBMCVDTG-YRKBZEGTSA-N	429.432	3.630	30	40	IHEB	
COCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccc(OC)cc1	96793813	YJPRDJDRSPUAPS-QAYQYMSWSA-N	447.944	3.955	30	40	IHEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(N2)c2ccccc2C1=O	100634036	YCGYTXQRTNHZGD-HNNXBMFYSA-N	440.286	3.556	30	40	IHEB	
COc1ccc2cc(C#N)c(SCC(=O)N3CCN(c4ccccc4F)CC3)nc2c1	1354760	RWLGCHXMSWRJBT-UHFFFAOYSA-N	436.512	3.695	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1C1CCCCC1	2725947	DUVIGZCJRCNRHJ-UHFFFAOYSA-N	445.614	3.892	30	40	IHEB	
N=C(N/N=C/c1ccccc1O)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O	4017545	PQUFGJUBXHHMJM-XYJSHWMKSA-N	437.308	3.623	30	40	IHEB	
Cc1c(C#N)c(NC(=O)COC(=O)Cc2ccc(Cl)cc2)n(Cc2ccco2)c1C	9592385	ATVVWYZIMHNPML-UHFFFAOYSA-N	425.872	3.996	30	40	IHEB	
CCc1cccc2c(C3=NN/C(=N\c4cccc(S(=O)(=O)N(C)C)c4)SC3)c[nH]c12	9714915	WHPVBXXPLGHPKD-UHFFFAOYSA-N	441.582	3.709	30	40	IHEB	
C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	9957478	GKBYGBJTAPUSJE-OAHLLOKOSA-N	449.960	3.997	30	40	IHEB	
COc1cc(OC)c([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)cc1OC	18197968	QDKACZAUWGQPFS-XUSGNXJCSA-N	438.509	3.781	30	40	IHEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCC(O)(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2	8791277	OUNZEIYMOPNVQS-KWRKOXDUSA-N	439.596	3.583	30	40	IHEB	biogenic
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)s1	8827181	QEVSITQIKYCKLO-SFHVURJKSA-N	440.500	3.764	30	40	IHEB	
COCc1cc(C)nc(SCC(=O)N2CCc3cc(Br)ccc32)c1C#N	9295555	RQLQKHPNKGMYNL-UHFFFAOYSA-N	432.343	3.852	30	40	IHEB	
O=C1/C(=N/Nc2cccc([N+](=O)[O-])c2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	9762109	UNJBALKUUCZFJI-BSYVCWPDSA-N	430.380	3.722	30	40	IHEB	
C=CCNC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCC3	15849530	BXSAYNKAJHAQHY-CYBMUJFWSA-N	441.578	3.727	30	40	IHEB	
C=CCN1c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2-c2ccccc2S1(=O)=O	33271867	KCGSWGDSZHBWQB-UHFFFAOYSA-N	448.500	3.707	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)c2ccccn2)CCO1	72389276	OMTVNMXROKZXGF-RUZDIDTESA-N	447.560	3.566	30	40	IHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)ccc1O	102609914	ZGVIQQHVOBJJRB-JBCNATCCSA-N	446.415	3.935	30	40	IHEB	
C=CCOc1cccc(NC(=O)[C@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)c1	220674714	YYOBDRHHAXOBPD-NRFANRHFSA-N	432.542	3.833	30	40	IHEB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C#N)c2)C1	260731118	COAAXOXTNBCLDI-INIZCTEOSA-N	447.944	3.650	30	40	IHEB	
C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(I)c2)c1	408614406	BWEAIBGDZDCQHA-UHFFFAOYSA-N	445.278	3.665	30	40	IHEB	
O=C(Oc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1)c1ccncc1	3205353	XAURFLMSMKUUOY-LGJNPRDNSA-N	430.489	3.833	30	40	IHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)o1	4763054	YZDIYMJGUFTYDE-JPHFQCMKSA-N	427.497	3.687	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2Cl)cc1	8984880	FFHKUVNCKXGDMN-NRFANRHFSA-N	440.927	3.559	30	40	IHEB	
COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(-c4cccc(C)n4)c3ncn2n1	9306468	LMMBFXOUYSVJFF-RPPGKUMJSA-N	441.495	3.948	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1	9357137	XFALMFBCIDWAGO-SZNDQCEHSA-N	440.927	3.803	30	40	IHEB	
N#Cc1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1Cl	9665382	OWRNHCPSHPKAFF-UHFFFAOYSA-N	444.878	3.646	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1	13691043	FXUXAJIEDUQZJZ-LJQANCHMSA-N	435.505	3.942	30	40	IHEB	
CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2	17268838	HVRNRWYWGVMDRO-DIFFPNOSSA-N	427.526	3.939	30	40	IHEB	
COc1ccc([C@H]2CCCCCN2C(=O)c2cccc(S(=O)(=O)NCCC#N)c2)cc1	24392527	BLAXANRDYDZRIW-JOCHJYFZSA-N	441.553	3.645	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2C#N)c(OC)c1	107925912	YUXNXTUDGTUJSN-FOKLQQMPSA-N	447.358	3.726	30	40	IHEB	
CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225670462	OXMDFFYZRRIECO-HFMPRLQTSA-N	443.565	3.960	30	40	IHEB	
N#CCc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1	226066956	NKEAHYHFQYOLQJ-UHFFFAOYSA-N	437.496	3.721	30	40	IHEB	
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2ccc(F)cc2)c1	409351001	WTDNUCSVCLCORM-UHFFFAOYSA-N	432.455	3.768	30	40	IHEB	
C=CCn1c(SCC(=O)NCCc2ccc(OC)cc2)nc2sc(CC)cc2c1=O	3245084	HZVMZLUQQVUZHA-UHFFFAOYSA-N	443.594	3.666	30	40	IHEB	
COCCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc(Cl)cc1	3349336	UJPJHORDVUSZNB-UHFFFAOYSA-N	427.917	3.847	30	40	IHEB	
CCCCn1/c(=N/C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222255	RGTKXTVHCBAGKQ-PIVBYUDSSA-N	437.503	3.770	30	40	IHEB	
Cc1sc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c(C#N)c1C	10186935	XCHBCQXSDWUHEB-UHFFFAOYSA-N	444.003	3.991	30	40	IHEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)n1	13689963	MKNFJZJYIWKIPC-GOSISDBHSA-N	449.338	3.540	30	40	IHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnnn2-c2cccc(Cl)c2)c1	21532062	SULAYXVTAXXKSY-UHFFFAOYSA-N	426.933	3.972	30	40	IHEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2nc3ccccc3s2)c2ccccc21	32088274	BESVJRAXONYOSR-QHCPKHFHSA-N	425.473	3.740	30	40	IHEB	
C=CCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C)ccc1OC	35045183	IRLRACOPSLKCTR-UHFFFAOYSA-N	442.459	3.520	30	40	IHEB	
CC1(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1nc(C#N)c(C#N)nc12	100198454	KHIUKANLVXRDOT-ZUOKHONESA-N	427.386	3.912	30	40	IHEB	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3[C@H](OC(C)=O)C[C@@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@H]3C[C@@H]3O[C@@]32C1	257349402	NYTQPMDIIMFGFG-HKEVZIEISA-N	432.557	3.839	30	40	IHEB	
C=CCOc1c(Br)cc(/C=C2\NC(=S)N(CC)C2=O)cc1Br	409006531	KHDQYSALSAWYAN-WQLSENKSSA-N	446.164	3.854	30	40	IHEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1	409067083	JCZWGJISQUMJJR-ZDQJFFFYSA-N	440.477	3.561	30	40	IHEB	
CN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCC(N)=O)c2)C2=C1CC(C)(C)CC2=O	409227242	YJAFDFNJGQMUJB-UHFFFAOYSA-N	436.552	3.866	30	40	IHEB	
NC(=O)COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1	409282293	NBBQXEHJCJUODH-UHFFFAOYSA-N	438.443	3.556	30	40	IHEB	
COC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnc(-c2ccc(OC)cc2)n1C	2201876	ADPRUCOIGZMBHQ-HAVVHWLPSA-N	431.905	3.835	30	40	IHEB	
CC1(C)Cc2c(C#N)c(S[C@@H](C(=O)O)c3ccccc3)nc(N3CCOCC3)c2CO1	6232579	FFHPYSKSADXQGG-LJQANCHMSA-N	439.537	3.559	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	8837072	KIXGQGCVZYVNDG-OAQYLSRUSA-N	445.431	3.777	30	40	IHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccccc3F)oc12	9007904	COAJQVNHLVSTGK-NHFXJNLRSA-N	438.455	3.564	30	40	IHEB	
O=C1N/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1	15161912	YGXNCHAYEZBJPV-UVKJQNLVSA-N	431.817	3.750	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(O)c(Br)c1	19804872	GEAXELSUXLTGEK-QGZVFWFLSA-N	426.266	3.896	30	40	IHEB	
C=CCc1ccc(OC[C@H](O)CN2c3cccc4cccc(c34)S2(=O)=O)c(OC)c1	24085586	DHLFEKBKOPPQIW-GOSISDBHSA-N	425.506	3.526	30	40	IHEB	
C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1	409196314	YWOCZWCIOLOWJB-XDHOZWIPSA-N	437.452	3.824	30	40	IHEB	
C=CCc1cc(C(=O)N2CCNC(=O)[C@H]2c2ccc(C(F)(F)F)cc2)cc(OC)c1OC	536237937	HLXWOAMPLDXUTJ-LJQANCHMSA-N	448.441	3.764	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O)c(OC)c1	1531319384	OTEYTUBYMHXLOX-SSDVNMTOSA-N	446.301	3.717	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccncc1	9354378	VCQOOMXHHAWUJK-DTHYWBCPSA-N	449.551	3.559	30	40	IHEB	
CCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2cccc(OC)c2)n(C)c1=O	101462263	MNCZMSCBLIITAU-UHFFFAOYSA-N	439.560	3.808	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)c(OC)c2)cc1	102866479	OJQUYTZPUXNFGF-MOBKVPTQSA-N	449.459	3.927	30	40	IHEB	
Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	408811377	LHEONJJGHARNAX-FMCGGJTJSA-N	436.493	3.811	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1cc(OC)ccc1OC	9046869	OICFXBBJNSOVSI-NHFXJNLRSA-N	444.553	3.529	30	40	IHEB	
Cc1ccc(-n2c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc2N2CCCC2)cc1	12564429	UFOFKXCYBNDRIB-VGOFRKELSA-N	426.590	3.711	30	40	IHEB	
O=C(O)COc1ccc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)cc1	16906620	KZUPJUXCOFEQMO-OQLLNIDSSA-N	433.283	3.804	30	40	IHEB	
C/C(=N\O[C@@H](C)C(=O)N1CCN(c2ccccc2)CC1)c1ccc(NC(=O)C2CC2)cc1	24829805	GAXDAHASKBPZTM-WRGIWNTCSA-N	434.540	3.513	30	40	IHEB	
N#Cc1ccc(NC(=O)c2nnsc2NC(=O)N2CCCC[C@H]2c2cccnc2)cc1	33436075	DREURNNUPOOFQP-KRWDZBQOSA-N	433.497	3.816	30	40	IHEB	
O=C(c1ccncc1)N1N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@]1(O)c1ccccc1	59381773	VOIFLELUCZIQPV-HNNXBMFYSA-N	435.299	3.962	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(C)o1	102523206	FMHWTLKYINHFSZ-SELCWUDQSA-N	431.558	3.815	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c1	102690876	KMJZLEQSAAIUOI-LFVOPCPISA-N	449.334	3.985	30	40	IHEB	
CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225670340	SNHRSQWILNUXIV-JTAQYXEDSA-N	429.538	3.651	30	40	IHEB	
CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C)cc1	252635324	WWUQVRVREAXWHK-GIKHVEQZSA-N	427.438	3.711	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	1450495	BPFHSQWPXXLMDV-LJQANCHMSA-N	435.392	3.683	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)o2)cc1	4312200	ALIRXFGENJHZGR-MRJHHRETSA-N	426.513	3.750	30	40	IHEB	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](C)CC2=O)N1	13059449	FRWWHHCIPSYBJE-FATZIPQQSA-N	431.492	3.971	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)c2ccccc2)CCO1	19015983	XTLNJZOHBXTROJ-HHHXNRCGSA-N	441.531	3.505	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(O)\C=C\c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	19787498	ARPBWAAKMACFGF-SJNBJEQYSA-N	449.507	3.915	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2[N+](=O)[O-])cc1	78549944	PDBDYNOKIOFMMU-FQEVSTJZSA-N	440.452	3.608	30	40	IHEB	
CN/C(=N\c1ccccc1OC)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	100570689	CLIYOILBXPKRFG-INIZCTEOSA-N	448.342	3.730	30	40	IHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc(OC)c1	101190195	VZCCDWPNURXNTP-UHFFFAOYSA-N	440.525	3.791	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	102880247	AZDQISOGYPWNQF-YDJIHCHBSA-N	434.404	3.818	30	40	IHEB	
C=CCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)c(OC)c1	3311045	PIBYGPPJPFHHBZ-UHFFFAOYSA-N	427.464	3.795	30	40	IHEB	
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cccc(Cl)c2Cl)c1	6286943	OORURFWZAORSJI-VXLYETTFSA-N	431.370	3.564	30	40	IHEB	
O=[N+]([O-])c1ccc(N/N=C/Cc2nnnn2-c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1	12367637	DSVPDGCKBDDOJF-LPYMAVHISA-N	444.411	3.786	30	40	IHEB	
CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4OC)CC3)o2)cc1	12418443	WXSYQNDENHHKDT-UHFFFAOYSA-N	446.507	3.973	30	40	IHEB	
COc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Br)c1OCC(=O)N(C)C	16051083	MQQNBPCAZXDMGU-RUDMXATFSA-N	434.286	3.526	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2	16753584	LPWDMNIVWBWKFZ-JOCHJYFZSA-N	428.444	3.631	30	40	IHEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2cccc4ccccc24)[C@@H](C#N)C(=O)N3)cc1	19961543	HKHLTMQFSFLZGB-WOJBJXKFSA-N	437.459	3.899	30	40	IHEB	
C=CCn1c(Cn2cnc3ccccc32)nnc1S[C@H]1CCc2ccccc2NC1=O	31820776	DITGFULBDYTRJT-FQEVSTJZSA-N	430.537	3.908	30	40	IHEB	
Cc1c(/C=N/NC(=S)Nc2ccccc2C(F)(F)F)n(C)n(-c2ccccc2)c1=O	33045639	XKPWUZFGMLXLJF-WYMPLXKRSA-N	433.459	3.824	30	40	IHEB	
CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cc(F)ccc1F	48262935	XZDRWZGSRKFBCX-SSKFGXFMSA-N	428.435	3.745	30	40	IHEB	
O=C(/C=N/OCc1cc2c(cc1Br)OCCO2)Nc1ccc(F)cc1F	58404304	PRLZBZGKRBYRBC-ODCIPOBUSA-N	427.201	3.640	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)cc1	102522726	PMWPZOIJYDMNCG-MOBKVPTQSA-N	434.492	3.815	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1OC	102692771	WHTTZZJLPQDSPP-MRJHHRETSA-N	430.460	3.721	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1	250851537	MGQHHJPBPXORSJ-JTATXKFWSA-N	440.528	3.988	30	40	IHEB	
CC(=O)O[C@@]1(C(C)=O)C[C@H](O)[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@]21C	306146429	HRANPRDGABOKNQ-GKGRSVBQSA-N	432.944	3.578	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1C	408590230	OGZWSJPYSBPETH-WWJWAUTMSA-N	444.491	3.698	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1	9312483	MOZFYRFSTQSUJK-IVZQSRNASA-N	437.492	3.633	30	40	IHEB	biogenic
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC	18067372	WBTMVYVPHFGVDI-FATZIPQQSA-N	433.508	3.951	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	101299248	LRVLCCZCUUZEFC-QNWGQDPCSA-N	434.970	3.574	30	40	IHEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	101318168	OBQHIVPJHZIGJQ-FZVFMAQTSA-N	448.997	3.801	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br	197663236	URTISWNDEHIDLK-YBEGLDIGSA-N	445.725	3.885	30	40	IHEB	
Cc1oc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2C)c(C#N)c1C	251087710	ZIRNAOODBVKKJS-GJZCPOCJSA-N	428.492	3.563	30	40	IHEB	
C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OC	409180623	XHPHRERNNSICCZ-QGOAFFKASA-N	426.519	3.806	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(OCC)c1OC	409233169	RJJAOWOWXJEHQI-QGOAFFKASA-N	436.533	3.962	30	40	IHEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	9233549	UWBZXVYDKZKMGC-ZSBAHVMLSA-N	430.551	3.736	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)nnc1-c1ccccc1F	9442308	HNCRYRBFGXNOMS-UHFFFAOYSA-N	443.460	3.918	30	40	IHEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C/c1c(Cl)cccc1Cl	12311330	WAKPVDGUDMVTCE-KEBDBYFISA-N	445.397	3.873	30	40	IHEB	
C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CCN(c2ccccn2)CC1	12389089	UXGYMJNGALEFAW-UHFFFAOYSA-N	447.535	3.733	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1	16890278	ZOXRHHAVQYTFDD-UHFFFAOYSA-N	427.551	3.723	30	40	IHEB	
C[C@H](c1nc2ccccc2s1)N1CCN(CC(=O)N(CCC#N)c2ccccc2)CC1	22802896	QEXQNUFINYIHRL-LJQANCHMSA-N	433.581	3.922	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2/S/C(=C/C(=O)OC)C(=O)N2CCc2cccs2)cc1	24522026	FZYHQHBHPWBSLY-VRUOMWOPSA-N	444.534	3.787	30	40	IHEB	
COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1)OC	66088841	ILAPZEZXVVOHLY-GOSISDBHSA-N	446.297	3.646	30	40	IHEB	
N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21	100237231	FUUZDTUHIRWHNX-DAWAQHFYSA-N	446.510	3.948	30	40	IHEB	
CCN(CC)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1	408741338	LHFJOFPFDYCVSW-ZMPUUUETSA-N	428.945	3.953	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Cl)cc(Cl)c2OC)C1=O	409082456	MDMLEFZXHRWSFB-GHXNOFRVSA-N	430.309	3.960	30	40	IHEB	
NC(=S)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)c(Br)c1	2766037	LOPGUXHTTAMRFU-SSDVNMTOSA-N	428.311	3.989	30	40	IHEB	
C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O	3435239	MPRKMTKZMXPDOE-HSZRJFAPSA-N	432.867	3.771	30	40	IHEB	
C=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(OC)c1OCc1ccccc1	9010328	VZYRYUNATSMSCB-ZHACJKMWSA-N	435.436	3.870	30	40	IHEB	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	9370835	UYULVZRTPRVLFC-LJQANCHMSA-N	446.375	3.681	30	40	IHEB	
C=CCN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1nc(-c2ccccc2)cs1	13141084	LJXUQVKBDULFEM-UHFFFAOYSA-N	427.551	3.893	30	40	IHEB	
C=CCN(c1ccc(C(=O)Nc2ccc(Cl)c(C(=O)OCC)c2)cc1)S(C)(=O)=O	20462570	DWSUYJKEVQIDCI-UHFFFAOYSA-N	436.917	3.721	30	40	IHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(Cl)c(C)c2)CC1=O	33320903	FQEDVRYQBJEOMU-ZWKOTPCHSA-N	439.943	3.940	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(N(C)Cc3ccccc3)o2)cc1S(=O)(=O)N1CCCC1	40267660	NSXKYBCZTKVXMS-UHFFFAOYSA-N	426.498	3.536	30	40	IHEB	
COc1ccc(/N=C(/C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1Cl	100471023	GTHJXDVCRVKKSE-XKZIYDEJSA-N	430.357	3.962	30	40	IHEB	
Cc1c(/N=C(\S)NC(=O)c2ccccc2Br)c(=O)n(-c2ccccc2)n1C	1414091	GNEIMXHHCSDSBQ-UHFFFAOYSA-N	445.342	3.594	30	40	IHEB	
Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1	2247103	BFRJBJPALOXILD-RWPZCVJISA-N	436.475	3.685	30	40	IHEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)n1	13734582	RRVYVCNAVAFPGJ-JOCHJYFZSA-N	436.556	3.747	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2cccnc2)C1	19015810	HXXBMCFAZSINER-HHHXNRCGSA-N	440.547	3.911	30	40	IHEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(F)c4)CC3)o2)cc1	21799617	JZANUJCOPOBAFE-JXMROGBWSA-N	432.455	3.827	30	40	IHEB	
N#Cc1ccc(CSc2nnc(NC(=O)CCNC(=O)c3cccs3)s2)cc1	24068616	STCYQJMTTNPFGS-UHFFFAOYSA-N	429.552	3.522	30	40	IHEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c1	24609015	BEJQNAGRMXSEBV-UHFFFAOYSA-N	428.554	3.740	30	40	IHEB	
C#CCOc1ccc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1OCC	57760542	FMBQEBZNIJZUHG-FQEVSTJZSA-N	444.535	3.622	30	40	IHEB	
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2sc(C)c(C)c2c1=O	100981336	SXYBKFXHSFBENH-UHFFFAOYSA-N	445.566	3.967	30	40	IHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)s1	102543906	UPCMLWBCNSLIHH-GROYHEBESA-N	433.961	3.787	30	40	IHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccncc3)oc12	102746610	QKQULEKNHYAJMT-MRJHHRETSA-N	441.443	3.853	30	40	IHEB	
COc1cccc([C@@H]2C3=C(N=C4C2=C(O)N(C)C(=O)N4C)c2ccccc2C3=O)c1OC	102875725	AVTIOJJCYIKZNV-MRXNPFEDSA-N	431.448	3.574	30	40	IHEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OC	409020679	RZTKBQVIVDZAGH-MHWRWJLKSA-N	427.254	3.567	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(F)cc2Br)o1	409408963	SGYWLRGJXDBMRN-JLMKVHRTSA-N	429.245	3.989	30	40	IHEB	
CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	8951475	OYCSEQGQRVDIAL-BBJIBYMTSA-N	446.514	3.685	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1	9240607	GENYEMWBSDIURA-JOCHJYFZSA-N	438.524	3.624	30	40	IHEB	
COc1ccc(N/C=C2\C(=O)c3ccc(OC)cc3O[C@]2(O)C(F)(F)C(F)F)cc1	9303369	XJMQNJAXEFCJTE-XIJQHFHMSA-N	427.350	3.864	30	40	IHEB	
COc1cc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2)cc(OC)c1OC(C)=O	9763002	BJKINJSFSHGXKF-FBHDLOMBSA-N	432.889	3.712	30	40	IHEB	
COc1ccc(OC)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	18281209	YZLWJXWBJLJVIV-WBMDGCLESA-N	438.483	3.930	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1	20132187	MDOPFPSROPDHKI-QFIPXVFZSA-N	434.492	3.971	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccnc3)ccc2O1	28628007	GGCCALMOMZYBBA-OYHNWAKOSA-N	427.460	3.579	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)C(C)(C)C)CCO1	72389273	OHWJOQKKGUYCQL-XMMPIXPASA-N	426.582	3.904	30	40	IHEB	
CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)Cc1cc(C#N)ccc1F	89960993	MKCGKOOHBCHMHM-UHFFFAOYSA-N	443.422	3.507	30	40	IHEB	
CCCCn1/c(=N\C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102473122	YJZXXIIWDAMBTD-ANYBSYGZSA-N	447.445	3.649	30	40	IHEB	
COc1ccc(S(=O)(=O)c2ccccc2)cc1N/C=C1/C(=O)Oc2ccccc2C1=O	102934813	ZFEMJPNAAXDALO-NBVRZTHBSA-N	435.457	3.626	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OCC	409084096	PEEUOSJZTXCVGI-LGMDPLHJSA-N	431.510	3.608	30	40	IHEB	
C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N2CCCCCC2)C1=O	409199018	AQHXAYCCGREZDO-AQTBWJFISA-N	432.929	3.791	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cn(Cc2ccc3c(c2)OCO3)c2ccccc12	409358844	LQWMKZGYXYUZAB-UHFFFAOYSA-N	438.443	3.716	30	40	IHEB	
C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2scc(C3CC3)c2c1=O	3445236	XUHLWIJSEKWVPN-UHFFFAOYSA-N	428.564	3.883	30	40	IHEB	
C#CCSc1nc2ccccc2n1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	6023247	VVVIBEBQQOXKCG-UHFFFAOYSA-N	439.562	3.625	30	40	IHEB	
CCOC(=O)c1sc(NC(=O)CSc2nc3ccc(OC)cc3cc2C#N)nc1C	13509437	AYICWPHQISJDLI-UHFFFAOYSA-N	442.522	3.788	30	40	IHEB	
O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	17169461	FPDJNSWTGBOAQV-UHFFFAOYSA-N	433.287	3.769	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101300941	DPCALUONFOQXND-JROKQLJMSA-N	426.991	3.912	30	40	IHEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312991	FUZIEIXDMPXEOZ-SFEJASTKSA-N	428.579	3.538	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1	102643500	FEJGEZPOFYHAJE-RXTQHAMCSA-N	437.492	3.695	30	40	IHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccncc2)/C1=C(\O)c1cc2ccccc2o1	102928186	XPWJBPWZXDYEJM-JBCNATCCSA-N	428.448	3.536	30	40	IHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3C#N)c2)cc1	408894010	IBHSNGIYZWRAJN-OEAKJJBVSA-N	436.449	3.880	30	40	IHEB	
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1	409403359	LFNIKAIMADBSCT-KRWDZBQOSA-N	427.460	3.886	30	40	IHEB	
COc1ccc([C@H](C#N)c2cncc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1OC	1099472	NAGPRRJHKIHNOA-FQEVSTJZSA-N	433.487	3.615	30	40	IHEB	
C=CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)c(OC)c3)N2C1=S	2730297	VYWBJMZESRVWOD-XMSQKQJNSA-N	433.533	3.814	30	40	IHEB	biogenic
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccn1	8740902	PYBAEZZTEJNHSD-HOGKFDNTSA-N	437.540	3.632	30	40	IHEB	
O=C(CSc1ccccc1C(=O)NCC#Cc1cccc(C(F)(F)F)c1)NC1CC1	12912471	DDSANMPTNRSXTO-UHFFFAOYSA-N	432.467	3.858	30	40	IHEB	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)c2C#N)C1	32666464	CDHCUOGAVADSDB-QKFKETGDSA-N	442.585	3.820	30	40	IHEB	
C[C@@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	59478101	BIQQJSWPUILQKQ-PMZVGICISA-N	446.588	3.662	30	40	IHEB	
Cc1ccc(-n2[nH]c(C)c(N/N=C3/C=CC=C(c4cccc(C(=O)O)c4)C3=O)c2=O)cc1C	100794657	TYEXNVNUZXJNBN-QLYXXIJNSA-N	442.475	3.779	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1C	102530541	ITEQWWJBVIRVNR-MRJHHRETSA-N	426.488	3.516	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	102798801	DAMLXAHREYMWCF-SELCWUDQSA-N	430.844	3.706	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)[C@@H]1C[C@H]31	169306529	MRXNDZGLIVZYFX-IVVZWGGTSA-N	437.839	3.895	30	40	IHEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O	408803138	LPIZUVXRTIJMLC-LICLKQGHSA-N	426.856	3.888	30	40	IHEB	
O=C(O)c1cccc(Cn2cc(C=Nn3c(O)nc4ccccc4c3=O)c3ccccc32)c1	409342718	HDAWXZCGLAILQL-UHFFFAOYSA-N	438.443	3.686	30	40	IHEB	
Cc1cc2c(cc1CN1CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC1)OCO2	585294020	CUODEHIMBONGDR-UHFFFAOYSA-N	433.537	4.570	30	40	IHEB	
CCN(Cc1ccccc1)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1	921370	PXJMUYYXVZQMAI-OAQYLSRUSA-N	442.519	3.654	30	40	IHEB	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)CCC#N)c3N2)cc1OC	3012455	DJXNYSCAOGQOBJ-WMLDXEAASA-N	437.422	3.546	30	40	IHEB	
O=C(O)CSc1ccc([S@](=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]	9580896	WPGKJTLTRPYTTE-AREMUKBSSA-N	429.291	3.670	30	40	IHEB	
COc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccc(F)cc3)nc2C#N)CC1	12418661	QXBNMKMDSBJWOL-DHZHZOJOSA-N	432.455	3.827	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN(C)C[C@H]2COc3ccccc3O2)n(-c2ccc(F)cc2)c1C	12607026	YAWKKXOAZPQUNS-FQEVSTJZSA-N	448.498	3.815	30	40	IHEB	
C=CCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(Cl)ccc4N3[C@H](C(=O)c3cccc(OC)c3)[C@@H]2C1=O	13721165	MXSBLONLZBEEEB-CBPXPLCBSA-N	448.906	3.603	30	40	IHEB	
COc1ccc(/N=C2/C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1	15922501	AREVBFQCLGCWGI-IMVLJIQESA-N	426.520	3.942	30	40	IHEB	
Cc1ccc2nc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)c(C#N)cc2c1	20143596	ZXFUTZRGIGDWHM-UHFFFAOYSA-N	426.929	3.579	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1	27020891	DCMLEGRXJAMUGK-HXUWFJFHSA-N	443.883	3.726	30	40	IHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cnn1-c1ccccc1	102873646	FELHINBSEBGECH-ZHHPLPSFSA-N	444.535	3.554	30	40	IHEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC)c(Br)c2)C1=O	409126585	CVOYFERZKIFPTA-XYOKQWHBSA-N	430.096	3.689	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3cccs3)ccc2O1	8441625	VXQFKJGCCBCXHX-JOTOCRJQSA-N	425.506	3.829	30	40	IHEB	
C=CCn1c(SCc2cc(=O)n3c(C)csc3n2)nc2cc(Cl)ccc2c1=O	8707395	GXXSKVXBWOMLJN-UHFFFAOYSA-N	430.942	3.906	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	8914700	KNHTVKFAZOVBHJ-SFHVURJKSA-N	426.450	3.845	30	40	IHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1	8994601	FBASBDDFMHSMIX-IBGZPJMESA-N	425.448	3.726	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)o1	9435355	OLYVEDZEHQTVRG-AOMKIAJQSA-N	447.491	3.777	30	40	IHEB	
C/N=C1\S[C@@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1cc(Cl)ccc1O	9492287	KSVBVBJGHVHSKP-FFJLYXKRSA-N	444.944	3.955	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2sc(CC)cc2c1=O	9661766	CWNKQBVSWHABKB-UHFFFAOYSA-N	428.535	3.953	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC#N)n2-c1ccccc1OC	11163251	DQZFKQOYWLELPC-UHFFFAOYSA-N	430.555	3.680	30	40	IHEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C	20309900	AIMAHESQWNZWLS-HXUWFJFHSA-N	428.916	3.802	30	40	IHEB	
Cc1ccc(-n2c(=C(C#N)C#N)s/c(=C\c3c(Cl)cccc3Cl)c2=O)c(C)c1	33660607	IFAOVWNMDRBRBW-OCKHKDLRSA-N	426.328	3.849	30	40	IHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1	102517113	AQGGKSFLOJZXKI-XTNNDJGYSA-N	449.503	3.643	30	40	IHEB	
CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)O)c(OC)c3)S2)cc1	2098042	CYAXVWMHSZMSEM-QXGSTRBFSA-N	442.493	3.837	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(F)cc1	2442618	AGRQOCSHELSHST-UHFFFAOYSA-N	426.473	3.788	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	8996618	VCFYQZYEMCKKTM-MOBKVPTQSA-N	436.552	3.976	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)c1	9353142	MKRXHTVFDKBDIC-JOCHJYFZSA-N	447.491	3.569	30	40	IHEB	
CCCC(=O)C1=C(c2ccc(OC)c(OC)c2)N(C(=O)CCC)n2c(C)nnc2S1	15881880	VWIVFXVSCUNSEM-UHFFFAOYSA-N	430.530	3.712	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccco1	20219806	WYGZNPMFZPSQDX-OAQYLSRUSA-N	436.512	3.546	30	40	IHEB	
CC[C@@H](CO)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97959329	MDLPUWHRZYXQHV-BYPYZUCNSA-N	435.180	3.612	30	40	IHEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C(C)(C)C)cc1)C1=C(N2)c2ccccc2C1=O	100415967	YYGPWYKIUJWETF-GOSISDBHSA-N	427.504	3.547	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1	102512210	MTWOGADZCWVQEU-NHFXJNLRSA-N	428.554	3.910	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1	102877181	IICLGOPQSALQDL-YDJIHCHBSA-N	445.899	3.815	30	40	IHEB	
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccc(CC#N)cc1	226054944	NIMTTWMVSWGIMB-UHFFFAOYSA-N	441.553	3.690	30	40	IHEB	
CCn1c2ccccc2c2cc(NC(=O)Cn3c(C)cc(COC)c(C#N)c3=O)ccc21	408600165	WCJGOHFCHIPRTK-UHFFFAOYSA-N	428.492	3.941	30	40	IHEB	
COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1ccccc1C#N	1100288	WVWAZIHVNQLQCF-YDZHTSKRSA-N	439.496	3.916	30	40	IHEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1	10338163	JUKYCGISFGTTAI-AWEZNQCLSA-N	438.933	3.707	30	40	IHEB	
C=CCn1c(SCC(=O)NC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCCC3	12930547	VBBJECUJGKYGBW-UHFFFAOYSA-N	439.562	3.572	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1	15952565	KVCSUMAPDCMDIH-JOCHJYFZSA-N	446.507	3.736	30	40	IHEB	
C=CCN1C(=O)[C@@]2(NCCc3c2[nH]c2ccc(OC)cc32)c2cc(Br)ccc21	20064245	QODMXAMSUSWFDC-JOCHJYFZSA-N	438.325	3.861	30	40	IHEB	biogenic
CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(OC)c2)S/C1=N/c1ccc(F)cc1	101616629	JWRWQSQZTWDVIZ-NWJIYFRJSA-N	430.457	3.922	30	40	IHEB	
C#CCOc1c(I)cc(/C=C\c2onc(C)c2[N+](=O)[O-])cc1OC	408542388	IWSGNJJGVWVWOP-WAYWQWQTSA-N	440.193	3.687	30	40	IHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3csc(C)n3)C[C@H]1C)C2=O	604405051	PCKOUGWZYQOSCS-UZJPJQLHSA-N	448.928	3.719	30	40	IHEB	biogenic
CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	794970	BZAGBJSQVBNLNO-UTKZUKDTSA-N	441.455	3.687	30	40	IHEB	
COc1ccc(Nc2oc(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)nc2C#N)cc1	2421054	DXPHGFRWZPLPDG-BRYYZUPOSA-N	442.522	3.679	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	9428153	QTIFNOMQSVWRPI-IBGZPJMESA-N	449.375	3.875	30	40	IHEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2sc(C)c(CC)c2C(=O)OCC)cs1	9980984	MOPPMPSEESKYNZ-UHFFFAOYSA-N	437.543	3.646	30	40	IHEB	
COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)c(OC)c1OC	12321660	XGFQSSPXBYORQZ-BBATYDOGSA-N	438.440	3.668	30	40	IHEB	
COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4OC)nc3C#N)CC2)c1	21799693	UFAJSSCFCFHKJO-ZHACJKMWSA-N	444.491	3.696	30	40	IHEB	
CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)ccc1OCC(N)=O	409232641	AUGHVMPAVOYHPX-SGFRRPFJSA-N	443.500	3.712	30	40	IHEB	
CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409279869	ITFFUFCPGWMCKC-UHFFFAOYSA-N	445.273	3.911	30	40	IHEB	
CC(=O)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl	409287804	ZLCFSUOSQSZDFS-UHFFFAOYSA-N	434.677	3.928	30	40	IHEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(-c3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	3229619	ZYDZEKKCZDAWBD-OAQYLSRUSA-N	447.494	3.916	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccc(C)cc3)n2)cc1	9042092	KUBJVMDWPVGRDA-UHFFFAOYSA-N	448.504	3.937	30	40	IHEB	
N#Cc1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)cc1Cl	9119994	GIDJIQAWHSVRHH-UHFFFAOYSA-N	448.939	3.992	30	40	IHEB	
COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)c(OC)c2)C1=O	9846285	GDKIRGXDRZTDEZ-UXTWZOPHSA-N	430.457	3.663	30	40	IHEB	
C=CCn1c(N2CCC(C(=O)NCc3ccc(OC)cc3OC)CC2)nc2ccccc21	12116492	DWNXMWIDHZFWKE-UHFFFAOYSA-N	434.540	3.772	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1	16699794	MJYWBTHODORLSR-NRFANRHFSA-N	426.488	3.754	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)o1	20358352	YSXKIBOBRNAHIU-ZHRRBRCNSA-N	438.524	3.832	30	40	IHEB	
C=CCn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2cc3c(cc2c1=O)OCO3	33279720	SFSGRVJPNURNHG-UHFFFAOYSA-N	438.440	3.793	30	40	IHEB	
CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1	40134745	OAMJMGHWCMJCCW-FLFQWRMESA-N	429.542	3.640	30	40	IHEB	
CCOc1cc(/C(O)=N/S(=O)(=O)c2cc(Br)ccc2C)ccc1OC	89990982	ALWLNLBKTIGNGU-UHFFFAOYSA-N	428.304	3.858	30	40	IHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOC)cc1	102498090	JWKULSPUMKXKLT-YDJIHCHBSA-N	427.884	3.973	30	40	IHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)/C=C/c4ccccc4)n(CC(C)C)c3nc12	102903544	RTDDBRAMBAEPEC-QTPXRLDASA-N	437.503	3.626	30	40	IHEB	
CC/N=C1/S/C(=C/c2cc(Cl)cc(I)c2O)C(=O)N1CC	408928686	DIISGDVUSFAJTJ-DRJRLXOOSA-N	436.702	3.962	30	40	IHEB	
Cc1ccc(-n2nc(C(=O)O)c(/C=C/c3ccccc3[N+](=O)[O-])c(C#N)c2=O)cc1Cl	409193631	IFEFLWDYMHDMNY-VQHVLOKHSA-N	436.811	3.843	30	40	IHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O	409306479	PXHPBPSCTUEDSF-UHFFFAOYSA-N	445.273	3.953	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C)c1	409351628	VDWMMTLFNGEWAP-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(F)c1	1121932	KJGLYLYLQUUUHQ-KAWXRDEMSA-N	435.879	3.655	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)n(Cc2ccccc2)c1C	9254527	SVXMWHAZKPIQLE-UHFFFAOYSA-N	430.508	3.824	30	40	IHEB	
N#Cc1cccc(S(=O)(=O)N(CC(=O)N2CCCc3cccc(F)c32)c2ccccc2)c1	12746529	HCNYFTJZJXMMRS-UHFFFAOYSA-N	449.507	3.872	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(Cc2cnn(C)c2C)C1	19553629	MLEVNBJEBUETST-MHZLTWQESA-N	443.595	3.918	30	40	IHEB	
N/C(=N/OCc1cccc(C(=O)Nc2ccccc2)c1)c1cccc(CN2CCOCC2)c1	78720395	MOTAVLBDZXYLCO-UHFFFAOYSA-N	444.535	3.608	30	40	IHEB	
N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	96346554	SEHURMBCXDCBHO-PMACEKPBSA-N	428.492	3.868	30	40	IHEB	
O=C1/C(=N/Nc2cccc([N+](=O)[O-])c2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	100006018	OTODSMBPTYBMFS-BSYVCWPDSA-N	430.380	3.722	30	40	IHEB	
O=C(N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(F)(F)C(F)(F)C(F)(F)F	100946611	OXRZEKRCICERJL-UHFFFAOYSA-N	427.242	3.582	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C	107626254	YXRPXFHXPFXABE-QFBILLFUSA-N	430.574	3.839	30	40	IHEB	
C=CCN(c1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)cc1)S(C)(=O)=O	218391849	OBBOXSWSAAZVMH-HXUWFJFHSA-N	428.554	3.979	30	40	IHEB	
C=CCN1CCN(C(=O)c2cnc(C)cn2)[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	257341481	ZKNLPNDVQRLERC-OAQYLSRUSA-N	432.549	3.595	30	40	IHEB	
O=C1[C@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])C1c3ccccc3C2(/C=N/O)c2ccccc21	408729134	ATIJEHCJGPXXOT-KBTLMMDKSA-N	439.427	3.606	30	40	IHEB	
COc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)c(C)c3)c(=O)c2C#N)cc1OC	409205970	GKOCSBLAKOJWSM-TWGQIWQCSA-N	431.448	3.607	30	40	IHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OCC)c(OCC)c1	2487310	DICSYICRYBDJOY-AUUYWEPGSA-N	430.526	3.862	30	40	IHEB	
COc1cc(/C=N/Nc2nc3ccccc3s2)cc(Br)c1OCC(=O)O	9310302	LXBFAWVWDBEFIE-UFWORHAWSA-N	436.287	3.977	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2	9424675	AESZQOCNTVTVDI-HSZRJFAPSA-N	442.471	3.674	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c(OC)c1	13735916	CLEHWFRRVWNULV-QFIPXVFZSA-N	430.460	3.877	30	40	IHEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2)s1	15934778	FCOGMQCREPSROM-BUXKBTBVSA-N	433.489	3.953	30	40	IHEB	
Cc1ccc(S(=O)(=O)/N=C(/Nc2nc(C)cc(C)n2)N2N=CC[C@H]2c2ccccc2)cc1	18188395	ACYSDPAUYCFDPT-NRFANRHFSA-N	448.552	3.991	30	40	IHEB	
N#Cc1ccc(CN2CCC(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)s1	245187568	ZOQLCSNWZPMSBW-UHFFFAOYSA-N	435.519	3.820	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(F)c1	816216	KJGLYLYLQUUUHQ-AJPKGMEUSA-N	435.879	3.655	30	40	IHEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1	2625541	MPHJKRQWGVZJSI-UTKZUKDTSA-N	447.992	3.924	30	40	IHEB	
CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(C(=O)O)cc2)n2ncc(C#N)c2N1	8992008	JDZHYJWQNBKHLL-NRFANRHFSA-N	427.464	3.997	30	40	IHEB	
COc1ccc(C(=O)/C=C/c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])cc1CC(=O)O	11331813	UVNDPFQHNFRKQR-HWKANZROSA-N	437.351	3.737	30	40	IHEB	
Cc1cc(C(F)(F)F)c(C#N)c(SCCC(=O)c2c(C)nc3n(c2=O)CCCC3)n1	32095733	KQHUWCUHEONDBX-UHFFFAOYSA-N	436.459	3.847	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCCN(C)C)cc1	102744865	RSNISNYLXGMGJT-HOGKFDNTSA-N	433.508	3.550	30	40	IHEB	
Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1	2253799	CZGFYCZMDNSOLG-QNWFPCQTSA-N	448.914	3.611	30	40	IHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc(F)cc3)oc12	8837490	ACMWODPQKUSPPV-NHFXJNLRSA-N	438.455	3.564	30	40	IHEB	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccnc3ccccc13)c1c([nH]c(=O)[nH]c1=O)N2	18200547	BXXGXMAIOMLODU-BUXKBTBVSA-N	442.500	3.631	30	40	IHEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)C)cc2)c1	32503505	INBCLBFESGTVEO-KDAGDKNYSA-N	442.606	3.963	30	40	IHEB	
OC(OCc1ccc(C(O)(C(F)(F)F)C(F)(F)F)o1)(C(F)(F)F)C(F)(F)F	100290669	CKTYUVDYEJBNJT-UHFFFAOYSA-N	430.141	3.922	30	40	IHEB	
CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCC(N)=O	408873769	VMNZNBRZNKJZQI-ZDLGFXPLSA-N	445.928	3.803	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc1Cl	409208928	DJEIVTJDSJFFMP-NVNXTCNLSA-N	441.336	3.814	30	40	IHEB	
N#Cc1ccccc1N1CCN(CC(=O)N2CCc3sccc3[C@H]2c2ccccc2)CC1	507280330	CPWDPENADLEKIJ-AREMUKBSSA-N	442.588	3.916	30	40	IHEB	
C=CCn1c(COc2ccc(C#N)cc2)nnc1SCC(=O)N1CCc2ccccc21	3347428	IEVOXCNZFABSKF-UHFFFAOYSA-N	431.521	3.596	30	40	IHEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C#N)n2-c2ccccc2)c1	3367650	BHWBHXMRVVYJHU-MRXNPFEDSA-N	441.582	3.969	30	40	IHEB	
COc1ccc(-c2nnc(S/C(=N/Nc3cccc([N+](=O)[O-])c3)C(C)=O)n2C)cc1	8837766	NPDRNGJZFJQZFV-RELWKKBWSA-N	426.458	3.506	30	40	IHEB	
C=C[C@H](C)n1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O	9123896	MBBXOGCXSLSZQH-INIZCTEOSA-N	429.480	3.588	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	9272872	KDPHSEFCTODMJU-RBBKRZOGSA-N	437.492	3.851	30	40	IHEB	
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2ccccc2-c2cccc(F)c2)C1=O	19015551	KYRYBUSHWVKFHA-QPPBQGQZSA-N	436.527	3.687	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1	33785380	XQXIIYDDWCIRTG-HNDQOOCDSA-N	429.488	3.780	30	40	IHEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccc(Cl)cc1	408742837	SXFMCZYVPLMRTC-IEEVUCOHSA-N	436.718	3.869	30	40	IHEB	
CC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccccc3F)n2)c(C#N)c1C	409385385	KJERGVAVHYDSGV-UHFFFAOYSA-N	445.501	3.698	30	40	IHEB	
COc1ccc(/C=N/n2c(S)nnc2-c2n[nH]c3c2CCC3)cc1OCc1ccccc1	9292505	PPKYZLOWFBIQIT-ZMOGYAJESA-N	446.536	3.915	30	40	IHEB	
Cc1cc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)c(C)n1[C@@H](C)c1ccccc1	9448047	PRJCDLBVHFTJHX-SFHVURJKSA-N	444.535	3.519	30	40	IHEB	
C#CCN1C(=O)[C@](O)([C@@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21	10058827	BXLZSYHJCGZPIG-YUNKPMOVSA-N	432.701	3.789	30	40	IHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCc3ccc(OC)c(OC)c3)c(=O)oc2c1	12890828	FCFIHZXYLSYKDW-UHFFFAOYSA-N	437.492	3.932	30	40	IHEB	biogenic
CCCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1	13056603	BGMRDWSQOMJGBZ-UHFFFAOYSA-N	429.542	3.979	30	40	IHEB	
C#CC(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NCc1ccc(F)cc1)c1ccccc1F	35310995	ZLXFCCAYXJUSTG-XMMPIXPASA-N	448.425	3.717	30	40	IHEB	
COCC1CCN(c2c(S(=O)(=O)c3cccc(C#N)c3)cnc3ccc(F)cc23)CC1	71775280	KROOLXUQPLIKHU-UHFFFAOYSA-N	439.512	3.941	30	40	IHEB	
Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(c1nc3ccccc3c(=O)[nH]1)[C@H]1CCCCN21	102410262	YMNHSGMLOJCUGP-GJZUVCINSA-N	436.519	3.794	30	40	IHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccncc2)/C1=C(\O)c1cc2ccccc2o1	102928183	XPWJBPWZXDYEJM-MRJHHRETSA-N	428.448	3.536	30	40	IHEB	
CCCCCCCCOC[C@H](O)CNCCNC[C@@H](O)COCCCCCCCC	104060144	WAGUBPYJMQFXDY-DNQXCXABSA-N	432.690	3.642	30	40	IHEB	
COc1cccc(/C=N\c2ccccc2I)c1O[C@@H](C)C(=O)O	409236561	SUZXOOVZADRFDE-ORPVNXHJSA-N	425.222	3.902	30	40	IHEB	
COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC(C)=O)[nH]c(=O)c32)c1	1035431	XRPWJNQFSCZTLM-KRWDZBQOSA-N	439.537	3.660	30	40	IHEB	
COc1cc2c(cc1OC)[C@@H]1c3ccccc3[C@](C#N)(C2)N(C(=O)c2ccccc2)[C@@H]1O	5884578	CINWENVJZDGYQE-SKBVVQJISA-N	426.472	3.585	30	40	IHEB	
Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2	9508380	IKZYNABETBBVPG-UHFFFAOYSA-N	433.555	3.909	30	40	IHEB	
COc1cccc(C[C@@H]2S/C(=N\N=C\c3ccc(OC(C)C)c(OC)c3)NC2=O)c1	12042387	RTXYDYYGONLNLJ-IYHCKTHZSA-N	427.526	3.655	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(S(C)(=O)=O)ccc21	100874570	AXYDAFQNWJQLKP-VZCXRCSSSA-N	429.548	3.643	30	40	IHEB	
CCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100974131	MRIXSVTUSPPUAZ-CBFHDUEPSA-N	441.328	3.723	30	40	IHEB	
C=CCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	101228443	QIHWAQMMQZCJSB-HMNTXPNISA-N	443.253	3.965	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2Cc2cccnc2)cc1	102751909	VRQDNMRZQMWUSF-LFVOPCPISA-N	435.505	3.785	30	40	IHEB	
CCOC(=O)COc1ccc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc1OCC	136074746	USSIIMQPYSYQPO-LVCUWPMGSA-N	432.523	3.902	30	40	IHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c([N+](=O)[O-])c1	409306888	RAVNMELLXUSGDP-UHFFFAOYSA-N	431.246	3.778	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(F)cc1	409340642	AESRRVWSTLHDPU-UHFFFAOYSA-N	434.383	3.611	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C(=O)N3CCCC3)c3ccccc3)nnc12	9469086	JXXBGNUNCGZTEE-HXUWFJFHSA-N	445.548	3.686	30	40	IHEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OC)c(OC)c4)cs3)cc2C1=O	12816159	QAEJVRNKNCUIBH-UHFFFAOYSA-N	449.488	3.862	30	40	IHEB	
Cc1sc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(C#N)c1C	14018200	SVHCXFNYFBTCBC-CQSZACIVSA-N	437.974	3.929	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1Cl	16742380	UWMJDQLBFCVKBF-LJQANCHMSA-N	431.872	3.669	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1	18211228	YRDOQMDKKOFQEV-LAUBAEHRSA-N	441.455	3.600	30	40	IHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1cccc(F)c1	20309348	OECGIWLYYFGKPW-OAQYLSRUSA-N	434.467	3.824	30	40	IHEB	
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102374210	XZDNTWYSMNCPPR-MOBKVPTQSA-N	440.515	3.986	30	40	IHEB	
COc1cc2c3c(c1)/C(=N/c1ccc(F)cc1)C(=O)N3C(C)(C)C=C2CN1CCOCC1	675019921	RJBCLGROUAHGSX-QYQHSDTDSA-N	435.499	3.810	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccc(F)cc1	9289904	VRAUNSPEOIDCAN-UHFFFAOYSA-N	425.489	3.959	30	40	IHEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(Br)cc3C)C(=O)NC2=S)cc1	9311499	CMLWHOKKIBHSRO-SBUZPKSBSA-N	430.327	3.832	30	40	IHEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C#N)Cc3ccccc3)o2)c1	9349376	ILONBSJHZSXPKE-GOSISDBHSA-N	442.566	3.994	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccs3)ccc2O1	9360710	VJJLGPAVXCRHRM-VFNWGFHPSA-N	449.532	3.937	30	40	IHEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	11913826	RACZKQLAVFTJKK-PZJWPPBQSA-N	439.533	3.575	30	40	IHEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2cccc(OCc3ccccc3)c2)c2ccccc21	18201129	CNQIXIFQGXTZCC-FQEVSTJZSA-N	449.466	3.807	30	40	IHEB	
O=[N+]([O-])c1ccc(Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1	59167492	WJMJPGLSECBBML-DEDYPNTBSA-N	442.409	3.608	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1ccc(Cl)cc1	224481946	INQUJGAEJQPCBI-FQEVSTJZSA-N	448.972	3.626	30	40	IHEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1ccc(Cl)c([N+](=O)[O-])c1	408739979	CDNMPUBPVIFCDK-WUWVFJBVSA-N	437.264	3.668	30	40	IHEB	
CCCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1ccc(C)cc1	408912999	OXXUSPUQEAHEBS-UHCYRAGWSA-N	439.537	3.882	30	40	IHEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)NC[C@H]3CCCN3CC)c(C)c2cc1Cl	9302795	DBTXHKCZHNMONH-MRXNPFEDSA-N	432.948	3.853	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1cc2ccccc2o1	10675386	VDBOUHFWGDKDMM-UHFFFAOYSA-N	446.492	3.778	30	40	IHEB	
N#Cc1ncn(CC(=O)NC[C@@H](c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)n1	14143678	HKHUVNTYLVPRKB-INIZCTEOSA-N	439.306	3.886	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1Cl	102882513	WXLOEUCTODPBST-WOOAAIBNSA-N	432.904	3.705	30	40	IHEB	
C=CCOc1ccc(NC(=O)CCCN(c2ccc(OCC)cc2)S(C)(=O)=O)cc1	222621401	LUVYOMNHFVUMMY-UHFFFAOYSA-N	432.542	3.835	30	40	IHEB	
C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	224815995	OHAZXFZYDYLJND-UHFFFAOYSA-N	439.917	3.915	30	40	IHEB	
CC1([C@@H]2CC[C@@H]3[C@H]4CC[C@H]5CC6(C/C(=N/O)[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)OCCO6)OCCO1	253501263	NAEYIXYMDLDGKL-WBVVVWRJSA-N	449.588	3.562	30	40	IHEB	
NC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1cccc2ccccc12	408888366	UUQRCRRBXZQOCJ-SSDVNMTOSA-N	428.311	3.989	30	40	IHEB	
C#CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCCC)cc2)C1=O	408900326	RYIQJYPEIODBON-QNGOZBTKSA-N	448.475	3.553	30	40	IHEB	
CCOc1cc(/C=N/O)cc(I)c1OCC(=O)Nc1ccccc1	409047508	MUZPIEZWXUMQKT-VXLYETTFSA-N	440.237	3.516	30	40	IHEB	
Cc1nc2sccn2c1CN1CCC[C@@H](c2csc(Nc3ccc(C#N)nc3)n2)C1	585293869	BGALOOMRZXTOSC-OAHLLOKOSA-N	435.582	4.551	30	40	IHEB	
Cc1cccc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)c1	933574	YQGRQJRPPYUKKA-UHFFFAOYSA-N	427.555	3.983	30	40	IHEB	
S=C(/N=C/NOCc1ccc(Cl)cc1)Nc1ccc(I)cn1	8857308	PFAFVLBBVNRTPI-UHFFFAOYSA-N	446.701	3.786	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccs1	9271002	BKAPLUOHVNDLAV-NHFXJNLRSA-N	428.554	3.910	30	40	IHEB	
COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)COc3ccc(C#N)cc3)c2C)cc1	9631036	PXBUEJPZTVPSOT-UHFFFAOYSA-N	446.459	3.557	30	40	IHEB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc4c(c3)OCO4)S2)cc1	12467122	QMIVUAJSUATUGM-COPMAWBXSA-N	441.509	3.794	30	40	IHEB	
C#CCOc1cccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	14407946	JQFLDFQHMXYAKW-CHATWHEDSA-N	432.479	3.925	30	40	IHEB	
COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1	18069257	RPZFCVKTPLFZJU-ZLNRFVROSA-N	425.444	3.618	30	40	IHEB	
Cc1sc2nc(CSCC(=O)N(CCC#N)c3ccccc3F)[nH]c(=O)c2c1C	22210033	YSNBXAFJTYTAQW-UHFFFAOYSA-N	430.530	3.921	30	40	IHEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c1	24612955	BKZPDPULANQYSK-UHFFFAOYSA-N	432.517	3.571	30	40	IHEB	
N#C[C@@H](C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1	34884257	ZPFNPYYJWKABFE-RDJZCZTQSA-N	445.953	3.979	30	40	IHEB	
N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4cccc(Cl)c4)CC3)c2c1	40267240	GBCGCMQGIFOCNS-JOCHJYFZSA-N	438.915	3.667	30	40	IHEB	
Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318204	GWWCTQQTHJBGBE-SFEJASTKSA-N	428.579	3.538	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccco2)nc1C	102874066	JSLREFXXMRKAOK-DPEHCCBOSA-N	442.424	3.597	30	40	IHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccccc1	102962196	ZZNPSAUDUXRKFA-VEGAHXMMSA-N	440.481	3.750	30	40	IHEB	
C=C1[C@](C)(C(=O)O)CC2=C(C)[C@]3(C=CC(=O)OC3(C)C)CC[C@]2(C)[C@@]12C(=O)O[C@H](C)C2=O	1772591802	QDBOCUROZBHJGR-YIKSWOLRSA-N	442.508	3.533	30	40	IHEB	
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nnc(C)s1	9263844	DXTICKKTOLYEGQ-UHFFFAOYSA-N	430.559	3.551	30	40	IHEB	
C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2[N+](=O)[O-])C1	9493154	FNIWRMKYTDOWGE-HZPDHXFCSA-N	436.468	3.744	30	40	IHEB	
C=CCc1cc(C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)F)n4ncnc4N3)C2)ccc1OC	12182083	YQDBAYCXKBWPCE-FGTMMUONSA-N	431.487	3.558	30	40	IHEB	
O=C1[C@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-]	408729138	ATIJEHCJGPXXOT-MXOXPXRDSA-N	439.427	3.606	30	40	IHEB	
CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1[N+](=O)[O-]	409055915	LQFHGPLYIZSRLH-CZZIWQEQSA-N	427.438	3.926	30	40	IHEB	
O=S(=O)(Oc1c(Br)cc(Br)cc1/C=N/O)c1ccccc1	409066794	PMUKVWQIZZHGDF-LZYBPNLTSA-N	435.093	3.787	30	40	IHEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC#N	409174211	MDDFVVKQRFBPGA-UNOMPAQXSA-N	437.477	3.581	30	40	IHEB	
CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(Br)cc2)cc1	1245665	KXXCNAKGHJBTIC-SFHVURJKSA-N	429.270	3.897	30	40	IHEB	
CSCC[C@@H](C(=O)[C@H](C#N)c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O	3329628	JJBLBINLDWSIGL-RDJZCZTQSA-N	435.530	3.890	30	40	IHEB	
Cc1ccc(N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)cc1	8772992	UMFMTTVGKZUSFV-IBGZPJMESA-N	436.533	3.572	30	40	IHEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccc(C(C)C)cc3)n2)n(C[C@H]2CCCO2)c1C	9728002	URJUVVLOMZRONY-HXUWFJFHSA-N	447.543	3.571	30	40	IHEB	
C=CCn1cc(CN2CCC(C[C@@H]3CC(c4ccc(C)cc4)=NO3)(C(=O)O)CC2)c(C)n1	19208835	BMDMHTXGYINKJO-QFIPXVFZSA-N	436.556	3.936	30	40	IHEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c1	20229377	WXAYQCSTUGVPQD-OAQYLSRUSA-N	426.488	3.754	30	40	IHEB	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)c2C#N)C1	32666463	CDHCUOGAVADSDB-PSLXWICFSA-N	442.585	3.820	30	40	IHEB	
CCCCCn1/c(=N\C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102920098	IGJYSWJOOFIJHI-IADYIPOJSA-N	443.482	3.900	30	40	IHEB	
O=C(NCCC[C@H]1NC(=O)/C(=C(O)/C=C\C=C/c2ccccc2)C1=O)OCc1ccccc1	104242745	OHBXOPWDEWQHDF-MCHQEZJUSA-N	446.503	3.842	30	40	IHEB	
COc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCC(=O)Nc1ccc(C)c(C)c1	409342101	DGVMEBUNUPPPQI-YVNNLAQVSA-N	443.550	3.524	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC#N)c1	1531332160	IXTDIIQMCSLASP-YDZHTSKRSA-N	425.286	3.896	30	40	IHEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc12	2381726	VKYUMYFOLJVTDT-JUCPORTRSA-N	446.511	3.594	30	40	IHEB	
CCCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)ccc1OC)C1=C(CCCC1=O)N2	6143644	CGWKALHZGXSYNQ-QGZVFWFLSA-N	427.526	3.854	30	40	IHEB	
C[C@@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)Nc1ccccc1C#N	8929064	RRXLHFPNLMQISM-OAHLLOKOSA-N	439.427	3.543	30	40	IHEB	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	9019899	MDJPLYHLSCUFHZ-OXQOHEQNSA-N	443.883	3.812	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1OC	9289954	NNZRBAIATRJXQH-CQSZACIVSA-N	438.509	3.988	30	40	IHEB	
C=CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc(-c2ccccc2)cs1	9985876	UYGTXPADAYEGBA-UHFFFAOYSA-N	427.551	3.893	30	40	IHEB	
Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1	10232982	VOWOGOHUOANROL-QNWFPCQTSA-N	448.914	3.611	30	40	IHEB	
COc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)ccc1OCC#N	12412834	FLBCLFSDYMNRNR-DHDCSXOGSA-N	425.828	3.755	30	40	IHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1F	13482749	JTSBLZCBSZDXSN-XFPJRNFQSA-N	441.499	3.925	30	40	IHEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1cccc(OC)c1)N1c3ccc(C)cc3C(C)=C[C@H]21	13686750	ZJOZCNSKFUTVCG-YCAMKHIRSA-N	442.515	3.648	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C2CCCCC2)CCO1	19015964	NNKYWUMACGWHBH-MHZLTWQESA-N	447.579	3.771	30	40	IHEB	
C[C@@H]1CCc2c(sc(NC(=O)c3nc(-n4cnnc4)ccc3Br)c2C#N)C1	21721203	JRWLUCUNKGZYHY-SNVBAGLBSA-N	443.330	3.735	30	40	IHEB	
C=C(Br)CN/C=C1\C(=O)N(c2ccc(OC)c(OC)c2)C(=O)c2ccccc21	71831429	LUZTWSZXWXMROI-ATVHPVEESA-N	443.297	3.730	30	40	IHEB	
O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102558013	PFTNXFDMVTZIQE-AYWGPLOBSA-N	443.455	3.785	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102714449	XPHKUKXNMLBIOC-YDJIHCHBSA-N	428.916	3.722	30	40	IHEB	
C=CCSc1nnc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)s1	223578268	IBMZZEMTOIBGMY-UHFFFAOYSA-N	447.007	3.655	30	40	IHEB	
CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3OC)S2)cc1	409237687	BDUZAJLSOGSXFD-STZFKDTASA-N	439.537	3.822	30	40	IHEB	
Cc1cccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])c1	409403712	ARVOSECXRDHUOT-YHDSQAASSA-N	431.448	3.623	30	40	IHEB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(Cc1ccc(C#N)cc1)CC2	1549168348	VNVYQFULODNXQE-DEOSSOPVSA-N	444.579	3.629	30	40	IHEB	
COc1ccc(N(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2cccc(C)c2)cc1	3357694	HOTXTTSVAXHMAM-UHFFFAOYSA-N	435.505	3.709	30	40	IHEB	
Cn1nc(C2CCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1	8635911	CQBOHWOYWRMCFY-NNWRFLSQSA-N	432.572	3.949	30	40	IHEB	biogenic,in-vitro
C[C@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C#N)C1	10186808	POPQPJYKSKPHOD-ZDUSSCGKSA-N	449.623	3.845	30	40	IHEB	
CCOC(=O)C[n+]1cccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccccc2)c1	12558412	NTERUVUPKPUNAH-WGOQTCKBSA-N	426.500	3.836	30	40	IHEB	
COc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1	18198438	YNOWFHDOHWLART-HJPURHCSSA-N	432.480	3.720	30	40	IHEB	
C=CCc1cc(C(=O)N2CCC(c3nc(-c4ccccn4)cc(=O)[nH]3)CC2)ccc1OC	19559151	ZUFWKRMVRQNCFH-UHFFFAOYSA-N	430.508	3.589	30	40	IHEB	
CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(I)o3)C2=O)s1	33767827	MANRBWIVXJWPGR-FPCXVTQDSA-N	431.280	3.716	30	40	IHEB	
O=C(COc1ccccc1-c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35388234	STUKTAHJFVHNMD-UHFFFAOYSA-N	449.532	3.842	30	40	IHEB	
C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1O	59523076	IDKZCJMXUGRHAD-ATCLANSCSA-N	432.502	3.698	30	40	IHEB	
COC(=O)CCC(NCCc1nc2ccccc2[nH]1)=C1C(=O)CC(c2ccccc2)CC1=O	100168922	ITNZSPRIANUTIC-UHFFFAOYSA-N	445.519	3.618	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(S(N)(=O)=O)ccc21	100874704	UFGSFFDCJZUZCM-FXBPSFAMSA-N	442.349	3.584	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	226668863	JEVSHMCMAQZPOA-OVRXQRFSSA-N	443.459	3.561	30	40	IHEB	
CCOC(=O)COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br	408930837	CRMPGWCUBSPQIM-OEAKJJBVSA-N	447.329	3.978	30	40	IHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccccc1F	409346301	JVNLBAFUIOPCOA-UHFFFAOYSA-N	449.438	3.720	30	40	IHEB	
O=C(/C=N/OCC(=O)Nc1cccc(Oc2ccccc2)c1)Nc1ccc2c(c1)OCCO2	3422521	NFMYNJWPDVPRNC-MFKUBSTISA-N	447.447	3.830	30	40	IHEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C#N)Cc3ccccc3)o2)c1	9349375	ILONBSJHZSXPKE-SFHVURJKSA-N	442.566	3.994	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)[nH]2)n(C[C@@H]2CCCO2)c1C	10217195	CYHOQERVPHQUMZ-AWEZNQCLSA-N	442.570	3.733	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CN(C(=O)c2ccccc2)CCO1	19015989	BUDQXIAMBYOQIV-HHHXNRCGSA-N	441.531	3.505	30	40	IHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	102668431	NUYDBNSIIXYZLT-LPDJZZSPSA-N	449.642	3.715	30	40	IHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c1	226663243	QTJFLUOEJMVMBX-PWWDQAIGSA-N	430.460	3.510	30	40	IHEB	
CCc1nnc(S)n1/N=C/c1ccc(OCc2cc(OC)ccc2OC)c(OC)c1	408848993	TYWGBRNRUFLYEM-WSDLNYQXSA-N	428.514	3.616	30	40	IHEB	
Cn1c(-c2c(N)n(Nc3cccc(Cl)c3)c3nc(C#N)c(C#N)nc23)nc2ccccc21	937434	HTZYYVZFVMGFDP-UHFFFAOYSA-N	439.870	3.839	30	40	IHEB	
COc1ccccc1/C=N/n1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc21	8871180	ZBKVCJCJMMCEEI-MZJWZYIUSA-N	430.512	3.833	30	40	IHEB	
COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2sc3c(c2C#N)CCCC3)C(C)C)c1	9217741	MQFQWJCZEALBGE-FQEVSTJZSA-N	441.553	3.909	30	40	IHEB	
COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)ccc1OS(=O)(=O)c1ccc(F)cc1	9310619	OULIXPYBDSSDBX-FSJBWODESA-N	441.440	3.522	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C(=O)N3CCCC3)c3ccccc3)nnc12	9469085	JXXBGNUNCGZTEE-FQEVSTJZSA-N	445.548	3.686	30	40	IHEB	
CC(C)c1ccc(NC(=O)c2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1	9530016	FQLIVGIHBULWBR-MOPGFXCFSA-N	429.567	3.552	30	40	IHEB	
C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)c2C#N)C1	10186981	ZTNLKDUNZUDMMD-WFASDCNBSA-N	435.596	3.598	30	40	IHEB	
CC1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2C#N)CC1	12421227	RPKXFZKWOXOFBL-UHFFFAOYSA-N	428.558	3.870	30	40	IHEB	
COc1ccc(CN2C(=O)CS/C2=N\N=C\c2cc(Br)ccc2OC)cc1	13618116	YBVQKPOCTDHEDI-QLBZYLJCSA-N	448.342	3.932	30	40	IHEB	
O=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	100532603	PQMSMARGEBMBNK-ATJXCDBQSA-N	430.380	3.722	30	40	IHEB	
CCOC(=O)c1c(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(C#N)cn1CCOC	103210982	QVXJVWOIZFAIJN-ZNAOMFPMSA-N	433.936	3.699	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2ccccn2)cc1OC	104188862	JVVJNJZGGTXWBP-MRJHHRETSA-N	434.423	3.864	30	40	IHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3ccc(OC)cc3)n2)cc1	223695647	SOMJRLJREITNSK-UHFFFAOYSA-N	436.493	3.597	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1	409343543	HQQJXNOEZVAWBO-KRWDZBQOSA-N	435.553	3.994	30	40	IHEB	
C#CCOc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC	1531385351	WONNGCVLOHRTDO-WPWMEQJKSA-N	439.471	3.975	30	40	IHEB	
COc1cc(C(=O)Nc2sc(C(=O)N3CCCCC3)c(C)c2C#N)cc(OC)c1OC	872019	FQMAMAAAUIAXAI-UHFFFAOYSA-N	443.525	3.832	30	40	IHEB	
C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O	9519104	WUHAUBZGDCIHCA-QGZVFWFLSA-N	443.507	3.663	30	40	IHEB	
COc1cccc(/C=N/Nc2cn[nH]c(=O)c2Br)c1OCc1ccccc1F	12374260	WLHJGURTDBPYPM-LSFURLLWSA-N	447.264	3.705	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	102672718	ZXZCBGJITKWECU-YMYHBSLRSA-N	448.997	3.964	30	40	IHEB	
CCc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225670401	OXMDFFYZRRIECO-IMSXRSKXSA-N	443.565	3.960	30	40	IHEB	
COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)c(OC)c1	408783994	QCBLKQLVAOOJSN-WYMPLXKRSA-N	441.871	3.956	30	40	IHEB	
C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(OC)c1O	409067864	QIFSMYGTYUWBNK-UHFFFAOYSA-N	437.492	3.627	30	40	IHEB	
N#Cc1ccnc(OC[C@@H]2CCCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)C2)c1	1775971406	NRYSQGYQYRAOMG-QGZVFWFLSA-N	439.459	3.593	30	40	IHEB	
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]12C	2127120	JZPSRZBVUXAFOV-GOXZUUHASA-N	426.509	3.504	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)s1	9441840	XRQMTRQRAMSVKH-UHFFFAOYSA-N	447.007	3.752	30	40	IHEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccn1	13685670	XKSUUGCAQZRGOQ-INIZCTEOSA-N	442.884	3.686	30	40	IHEB	
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC	113854551	FYYVXCSFWMFJCJ-UDWIEESQSA-N	439.331	3.643	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCC3	784799	FLBVBOJKINHOJN-UHFFFAOYSA-N	427.551	3.872	30	40	IHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(OCC)c(OCC)c1	2487308	DICSYICRYBDJOY-KUHUBIRLSA-N	430.526	3.862	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)cc1OC	8926851	AWBBHKPBMKKUQV-HXUWFJFHSA-N	445.899	3.972	30	40	IHEB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NC2(C#N)CCCCC2)cc1	9335874	LNFZSOBEPYFHPJ-UHFFFAOYSA-N	441.553	3.623	30	40	IHEB	
CCOC(=O)[C@@H]1/C(=N/Nc2ccccc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccccc1	17293418	DLNWQENGZDNWIT-LJOPEWLPSA-N	438.524	3.752	30	40	IHEB	
O=C1CCCC2=C1[C@H](c1ccccc1C(=O)O)n1nc(SCc3ccccn3)nc1N2	18198838	BCEUKMUSUIPMED-IBGZPJMESA-N	433.493	3.686	30	40	IHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H]1CCCc2ccccc21	32777062	MANRKVSGJZEXHC-NRFANRHFSA-N	439.629	3.778	30	40	IHEB	
N#Cc1ccc(CN(CC(F)(F)F)C(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1	36397778	CRVUMWOFGSJZHE-UHFFFAOYSA-N	427.430	3.632	30	40	IHEB	
COc1ccc(/N=C2\C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)cc1	100065262	ZJGDWMIOFKEROJ-SGEDCAFJSA-N	440.547	3.938	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCCCc2ccccc2OCCC)cc1)S(C)(=O)=O	218391108	WSFMQSFNDYSPNA-UHFFFAOYSA-N	430.570	3.790	30	40	IHEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccc(Br)c(Cl)c1	408537777	XEOZTASWZBWVHD-OUCVZQCGSA-N	438.709	3.688	30	40	IHEB	
Cc1c(/N=C2\S/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C(=O)N2C)cccc1C(=O)O	408932852	ZZVGZJRIYQUMNN-RPBJWCAZSA-N	441.421	3.564	30	40	IHEB	
C=CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SCc1ccccc1	1388378	ZFGXELBYXHIVBQ-UHFFFAOYSA-N	434.974	3.888	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccs1	4762215	NYELOHXUYPMYHA-LCIZUOBNSA-N	429.538	3.847	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nc2ccccc21	11651117	FNTVIZFSNMRNPP-OAHLLOKOSA-N	444.582	3.592	30	40	IHEB	
COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccco2)cc1OC	13576240	VAELRDDVGIUXNL-LJQANCHMSA-N	432.436	3.789	30	40	IHEB	
CC(C)(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	15578775	APJODWHPSBXOSO-UHFFFAOYSA-N	425.554	3.895	30	40	IHEB	
N#Cc1cccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)c1	23126144	OCJQLGMOSZTQHJ-UHFFFAOYSA-N	431.839	3.729	30	40	IHEB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3F)c2)C1	32860238	HFTJACFUCHXKGM-HOTGVXAUSA-N	430.501	3.721	30	40	IHEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccc(Cl)cc1	409065126	GJJBGFFIWUHHQQ-UHFFFAOYSA-N	442.924	3.570	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(OC)c1	409295233	NTVIOVNQPAXBOR-UHFFFAOYSA-N	441.285	3.515	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(O)ccc1[N+](=O)[O-]	1531329147	JAOOTNFVERMKLB-KEBDBYFISA-N	431.246	3.608	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1	6445143	ZSNLPLWDZPKHME-HXUWFJFHSA-N	433.395	3.907	30	40	IHEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCC[C@@H](C(=O)O)C3)c(C)c2cc1Cl	9184590	KDOUPDUIWULJKH-CQSZACIVSA-N	433.888	3.575	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccc2c(c1)OCO2	9290067	ZERSFQSKLPHTED-UHFFFAOYSA-N	438.509	3.908	30	40	IHEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccc(F)c2)c([N+](=O)[O-])c1	9613490	BGWPHSBMWLACGJ-LPYMAVHISA-N	444.444	3.989	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1	12421051	QCNFNGHMTXGURH-UHFFFAOYSA-N	436.537	3.806	30	40	IHEB	
C=CCn1c(SC[C@@H](O)COc2ccc(F)cc2)nnc1[C@@H]1COc2ccccc2O1	32750913	TYGXPOWONFEQSF-JXFKEZNVSA-N	443.500	3.648	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2CC)cc1	85959527	UNQKEXLTIULWQJ-FNWSHLARSA-N	425.510	3.844	30	40	IHEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C)c3cc(C)ccc3N1[C@H]2C(=O)c1cccc(OC)c1	253529941	ZJOZCNSKFUTVCG-NAVOZUGXSA-N	442.515	3.648	30	40	IHEB	
CN1CCC(NC(=O)C2(Cc3ccc(-c4cc(F)cc(C#N)c4)cc3)CCOCC2)CC1	643550400	FUJJUNPEORESBO-UHFFFAOYSA-N	435.543	3.914	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(F)cc3)S2)cc1	8656193	IVMXBQKNKVJUHD-FGGSVNHKSA-N	443.500	3.983	30	40	IHEB	
N#Cc1cccnc1N1CCN(C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1	22096252	IMOWRUGRAPBAFJ-UHFFFAOYSA-N	440.532	3.830	30	40	IHEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)NCCCc2nc3ccccc3[nH]2)CC1	28938214	PSOXPUGCLXXLCU-UHFFFAOYSA-N	444.495	3.648	30	40	IHEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(CC(=O)OC)CC3)c(=O)oc2c1	70666558	XAAGPPNGGCDWDR-UHFFFAOYSA-N	441.524	3.791	30	40	IHEB	biogenic
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311001	TYQITRANSBZZRH-ODLVHFPJSA-N	440.896	3.760	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccn2)cc1F	102742888	TVYNBVODSQBENW-SELCWUDQSA-N	439.468	3.929	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102806302	ZZDRLHGVQSWUFI-NHFXJNLRSA-N	449.419	3.916	30	40	IHEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O	409285793	OLOBNSGYUIGPGX-UHFFFAOYSA-N	446.301	3.887	30	40	IHEB	
Fc1cnc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)nc1N1CCOCC1	12590903	KNAVMZLTCICDAB-FOKLQQMPSA-N	446.280	3.921	30	40	IHEB	
CC(=O)c1ccc(NC(=O)CSc2nnc(/N=C(\O)CN3CCCCC3)s2)cc1	19818474	BTCGEKXOGURKIO-UHFFFAOYSA-N	433.559	3.545	30	40	IHEB	
COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccco2)C3)cc(OC)c1OC	20722529	VTWLKJJPYVTBLU-WYRIXSBYSA-N	438.440	3.668	30	40	IHEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc1	31487015	LGAWKXHQSYFUKC-UHFFFAOYSA-N	446.960	3.775	30	40	IHEB	
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Oc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1	96465683	QMIVXKYJEOARBF-HMFUINOFSA-N	430.353	3.789	30	40	IHEB	
Cc1cc(C)c(S(=O)(=O)ON2C(=O)C[C@H](CC3=CC[C@@H]4C[C@@H]3C4(C)C)C2=O)c(C)c1	103107356	WBDPFNXAPOIIAG-OTWHNJEPSA-N	431.554	3.990	30	40	IHEB	
C=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O	3298044	BLMGNWZBDHLQJY-UHFFFAOYSA-N	434.492	3.685	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1OC	6177255	PHJFIHIVAUQXIP-JLCFBVMHSA-N	433.508	3.951	30	40	IHEB	
CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1ccc(F)c(F)c1F)C(F)(F)F	8445388	BOHYKDYOUOGYPO-QGZVFWFLSA-N	438.299	3.907	30	40	IHEB	
CCOC1(OCC)[C@@H](/C=C\c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1(OCC)OCC	8445514	CNNIWWDRCRKZFB-RNUYOQPASA-N	429.473	3.810	30	40	IHEB	
COc1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)c2c1	12659733	IIQOLWFLRVBOEA-SVRUMEOESA-N	438.568	3.836	30	40	IHEB	biogenic
Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)n1	12689200	DJLKGQAMQSSYJV-LJQANCHMSA-N	433.489	3.761	30	40	IHEB	
C=CCOc1ccc2nc(C)n(-c3ccc(C(=O)NCc4ccncc4)cc3)c(=O)c2c1	20714714	ZTXCGXRBSPEUEN-UHFFFAOYSA-N	426.476	3.584	30	40	IHEB	
COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1	30679180	JEVFSEMFAKTZEA-XNTDXEJSSA-N	427.526	3.598	30	40	IHEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nc2nc(N3CCCCC3)sc2c1=O	65320161	OPFCLVCHDDQQSX-UHFFFAOYSA-N	447.630	3.570	30	40	IHEB	
COc1cc2c(cc1OC)CN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]31)CC2	82051641	RVNNKVFSKICXBT-MXYJPJERSA-N	441.568	3.589	30	40	IHEB	biogenic
N#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Cl	408855370	MCQGKGILJYOQIV-NTUHNPAUSA-N	434.210	3.701	30	40	IHEB	
CCCCCNC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc12	2257599	CBGBJOOUFMNPQB-JFLMPSFJSA-N	430.512	3.978	30	40	IHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C)o1	4763066	YZDIYMJGUFTYDE-NWXLUKJOSA-N	427.497	3.687	30	40	IHEB	
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1Cc1cccnc1	8642993	FFYKTPGZCMFAQI-UHFFFAOYSA-N	427.327	3.680	30	40	IHEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccccc1NC(=O)c1ccco1	8825073	IKKAJIKQUCGUJJ-UHFFFAOYSA-N	447.447	3.644	30	40	IHEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	9041562	QXKNTHCHHLHZCK-GHNGSUTGSA-N	444.827	3.535	30	40	IHEB	
N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	9232575	WJEDZALXCNGPBU-YPAWHYETSA-N	440.415	3.518	30	40	IHEB	
COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C	12416983	WFPHUUGBQOXUQO-QKDOTCOFSA-N	448.888	3.847	30	40	IHEB	
N#Cc1c(SCC(=O)Nc2cccc(Br)c2)sc2c(O)cc(=O)[nH]c12	13568723	RQNOMAWDTGXLSM-UHFFFAOYSA-N	436.312	3.660	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(OC)c1	13845594	FNESWISWIMXMJL-UHFFFAOYSA-N	440.525	3.791	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1	20150054	LALHJRMKPVFVFG-QFIPXVFZSA-N	434.492	3.971	30	40	IHEB	
CCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc(OC)cc1	408709525	COLXMHZHXCVQNA-UHFFFAOYSA-N	425.529	3.650	30	40	IHEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O	408811069	KYQOJYULEYFYKA-CJLVFECKSA-N	440.455	3.917	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(CC)ccc3OC)cc21	9171518	HLSUIPKFZLXCGK-UHFFFAOYSA-N	444.553	3.996	30	40	IHEB	
COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(OC)c1OC	9492281	ALZTWLWUXJXERJ-AWEZNQCLSA-N	443.569	3.841	30	40	IHEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@H]1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O	18209178	FMCMZHJTXJQQCN-MISYRCLQSA-N	429.505	3.558	30	40	IHEB	
COc1cccc(CN/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)c1	20575655	UYXVCIOAQQAVRQ-ZHZULCJRSA-N	440.546	3.921	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(OCC)c1	33478155	ZOWXSRUVFPHOEK-FOKLQQMPSA-N	435.933	3.834	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)n(C2CCCCC2)c1C	36378403	DKNUSHYCLCUXGK-UHFFFAOYSA-N	446.555	3.789	30	40	IHEB	
COc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(Cl)c1OCC#N	59135232	GDBTWCWVZNRPKJ-RIYZIHGNSA-N	429.791	3.897	30	40	IHEB	
CN(C1CCCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1O	59523116	FTDLBDFMSZEGJT-KGENOOAVSA-N	432.502	3.700	30	40	IHEB	
Cc1cc(C)cc(C(=O)N2C[C@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1	101544501	ABLSVZVBGKUDOL-XGNMISCSSA-N	431.583	3.819	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1	102884417	VHZJDWSEQBCAFZ-HOGKFDNTSA-N	446.507	3.579	30	40	IHEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(F)cc1	106340760	DUKLYTACAROTGN-CEWLAPEOSA-N	448.450	3.823	30	40	IHEB	
CC1([C@@H]2CC[C@@H]3[C@H]4CC[C@H]5CC6(C/C(=N/O)[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)OCCO6)OCCO1	253501270	NAEYIXYMDLDGKL-YFDKZMHESA-N	449.588	3.562	30	40	IHEB	
C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O	408834513	WJJMYGZPOUGALB-GXDHUFHOSA-N	442.855	3.588	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Cl)OCO2	409296450	IFZGIRCWKMNVOP-UHFFFAOYSA-N	434.677	3.986	30	40	IHEB	
CCOC(=O)C(Cc1ccccc1)(C(=O)OCC)C1=C(Cl)C(=O)c2ccccc2C1=O	3040392	QESVKQGDMQXZHL-UHFFFAOYSA-N	440.879	3.914	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1	6239593	YRDOQMDKKOFQEV-UWJYYQICSA-N	441.455	3.600	30	40	IHEB	
Cc1cc(N/N=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)c2cc(Br)ccc2n1	9158544	KRAFKJMIPQUNIO-UHFFFAOYSA-N	426.230	3.982	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3F)C(=O)N2C)cc1	9846330	CAWFPQHCQDGRFT-JEBJBBSMSA-N	429.473	3.593	30	40	IHEB	
Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1ccco1	10232981	WZFGZGWPOZGXOI-UVHMKAGCSA-N	428.427	3.711	30	40	IHEB	
CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O	11869855	SLZDZZBXKWFBGB-JFENUBAZSA-N	428.437	3.659	30	40	IHEB	biogenic
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccc(F)cc3C=C[C@H]21	13690582	HUDXZHXDVGQACG-XRXFAXGQSA-N	436.870	3.733	30	40	IHEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	17368419	FEHWUMFJAOIHHT-UHFFFAOYSA-N	433.533	3.945	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)SC1=S	26680983	ADPJSMASLDBXMZ-AQTBWJFISA-N	447.559	3.850	30	40	IHEB	
C=CCn1ncc(CN2CCC(C[C@H]3CC(c4ccc(C)cc4)=NO3)(C(=O)O)CC2)c1C	72389740	JPJXFXOICSVGNL-JOCHJYFZSA-N	436.556	3.936	30	40	IHEB	
Cc1c2c(cc3c1O/C(=C\c1ccc(F)cc1)C3=O)CN(CCCN1CCOCC1)CO2	94156257	BWWDTRXVNNBRMW-XKZIYDEJSA-N	438.499	3.625	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3cccc(F)c3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225671188	DFBZIDNPIPZLGT-CNNODRBYSA-N	433.501	3.536	30	40	IHEB	
C=CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCN(C[C@H]4CC=CCC4)C3)nn2c1O	257249850	JJZRFZFCDWCGLK-VQTJNVASSA-N	437.588	3.514	30	40	IHEB	
Cc1nc2sccn2c1CN1CCC(c2csc(Nc3ccc(C#N)nc3)n2)CC1	585295167	NYUDOEMVGHWNFB-UHFFFAOYSA-N	435.582	4.551	30	40	IHEB	
CC(C)CC(=O)N1CCN(C(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)CC1	1117384382	XBUPWRBMVCWJHK-UHFFFAOYSA-N	430.980	3.535	30	40	IHEB	
C/C(=N\NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1cccc2ccccc12	9403905	HYKNJUAGAHCNBA-HZHRSRAPSA-N	426.567	3.801	30	40	IHEB	
COC(=O)c1ccc([C@H]2NC(=O)N(c3ccc(C#N)cc3)C(C)=C2C(=O)OC(C)C)cc1	11562119	SBZRGMSLYSAXER-OAQYLSRUSA-N	433.464	3.841	30	40	IHEB	
CCOc1cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc(Br)c1O	16688237	WQABGCLAYDPFDE-AWQFTUOYSA-N	427.262	3.819	30	40	IHEB	
C#CCN(Cc1ccc(C)cc1)C(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1	57991472	HJKPYUDZTWFAEK-UHFFFAOYSA-N	428.492	3.993	30	40	IHEB	
Cc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)S2)c(C)c1	409001691	QLAUFVBNEVVNDI-MOSHPQCFSA-N	438.509	3.940	30	40	IHEB	
CN(C)C1=C(C(=O)c2ccccc2)N(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc21	1241252	JNPBFXCJCFYEBH-UHFFFAOYSA-N	446.528	3.687	30	40	IHEB	
CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CC)cc1	13424095	CFANRNIXWPWOAB-LWVPEANGSA-N	441.509	3.764	30	40	IHEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	14091506	PDBIXRNGOZOBJL-UHFFFAOYSA-N	436.537	3.962	30	40	IHEB	
COc1c2c(cc3c1[C@@H](C/C(=N/O)c1ccc(Br)cc1)N(C)CC3)OCO2	20612410	YYOWXGPJVVRYIL-GRVPHDJPSA-N	433.302	3.984	30	40	IHEB	biogenic
COc1ccc(NC(=O)c2ccc[n+](CC(=O)c3ccc(Br)cc3)c2)cc1	28114443	GPPNBVVZZBJTCI-UHFFFAOYSA-O	426.290	3.880	30	40	IHEB	
COc1cc(C#N)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	33491508	NSVSIPBMAIWAMF-UHFFFAOYSA-N	441.137	3.780	30	40	IHEB	
C=C(C)COc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1OC	40268069	JEDWVIAFPYNMII-MRXNPFEDSA-N	445.483	3.706	30	40	IHEB	
C#CCN(C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1cccc(NC(=O)Cc2ccccc2F)c1	72268216	SDXSVHFEDGWATC-AVRDEDQJSA-N	437.515	3.892	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)cc1	102516284	SKHZJMQFMOGATC-NHFXJNLRSA-N	428.554	3.910	30	40	IHEB	
COC(=O)CC(=O)[C@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118936573	SHZXWBIEVZGEHK-SXXQUYAZSA-N	430.541	3.761	30	40	IHEB	
C=CCN(c1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)cc1)S(C)(=O)=O	218392039	AKDVELPXUFNGRG-HXUWFJFHSA-N	444.553	3.679	30	40	IHEB	
C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1	408693057	DJZKZNGVPQVRGB-UHFFFAOYSA-N	430.526	3.687	30	40	IHEB	
CCN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)OC)cc1	408911738	OGJJYGCERNKKGU-OUYOUGTCSA-N	427.438	3.711	30	40	IHEB	
C=CCOc1c(Br)cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)cc1OC	409188883	BORCQXYPKSPQHQ-JYRVWZFOSA-N	426.292	3.667	30	40	IHEB	
COc1ccc(N(CC(=O)Nc2ccccc2C#N)S(=O)(=O)c2ccc(F)cc2)cc1	3288869	YXRIOBQJHFNLSE-UHFFFAOYSA-N	439.468	3.540	30	40	IHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccn3)c2c1	15920352	YQPFOCXUOCOPKJ-JOCHJYFZSA-N	443.459	3.986	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C)o1	20149860	ZXGAKRHHGASVRB-NRFANRHFSA-N	426.513	3.907	30	40	IHEB	
CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)/C=C/c2ccccc2C#N)CC1	95946822	KLTKPLMOZQITNL-SRLUVNLFSA-N	437.927	3.673	30	40	IHEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1	102548709	LHDNKMRQLHZVIW-YHSLPNTHSA-N	440.927	3.647	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl	102931814	NNKHEQQGXMUUAR-WOOAAIBNSA-N	432.904	3.623	30	40	IHEB	
O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccc(F)cc1	105757128	AMHZEIDWEBSMGO-XFIKSZSMSA-N	427.501	3.965	30	40	IHEB	
Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1cccc(C#N)c1	222804100	QBSWUYJHARTPAH-UHFFFAOYSA-N	439.468	3.824	30	40	IHEB	
C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	409049211	VPUPHKJAHJVWRN-MHWRWJLKSA-N	445.258	3.680	30	40	IHEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3c(CC)cccc23)C1=O	409126933	CLCBSLFSBSWYKR-ZHZULCJRSA-N	435.549	3.886	30	40	IHEB	
CCCC[C@@H]1C[C@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	2308885	FKJYQVALTNFPEO-BDJLRTHQSA-N	434.148	3.580	30	40	IHEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	3402769	CNVQGYGAMZSUKJ-UHFFFAOYSA-N	438.509	3.811	30	40	IHEB	
COc1cccc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(-n3nc(C)cc3C)n2)c1O	8385131	MNVYJMSPRGCHGD-ZMOGYAJESA-N	444.499	3.886	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1	9374920	AQOAURITVYSVMY-HSZRJFAPSA-N	444.487	3.885	30	40	IHEB	
N#Cc1ccc(Cn2c(CN3CCOCC3)nc3scc(-c4cccs4)c3c2=O)cc1	12613945	RRRJZVGYLFXZRW-UHFFFAOYSA-N	448.573	3.939	30	40	IHEB	
Cc1ccc([C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2)cc1C	13012624	AWXPDVMMAPYHRU-RUZDIDTESA-N	447.560	3.701	30	40	IHEB	
C=CCn1c(SCC(N)=O)nnc1-c1nn(-c2ccccc2)c2c1CCc1ccccc1-2	17173046	JKISKJNFOHGBED-UHFFFAOYSA-N	442.548	3.660	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1	33834366	NAMNWSRSYWTPFU-JLBUNGTFSA-N	431.916	3.906	30	40	IHEB	
C=CCN1CCN(C(=O)Cc2cccc(F)c2)[C@@H](Cc2ccccc2-c2ccncc2)C1=O	72351354	PZDWSZZFMDWQCX-VWLOTQADSA-N	443.522	3.898	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cccc(OCC)c21	100909732	ZXPKAHGUFTYTPZ-VHXPQNKSSA-N	435.505	3.682	30	40	IHEB	
COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1O[C@@H](C)C(=O)O	409407091	ZSGGXAMJNISIIV-INIZCTEOSA-N	443.459	3.806	30	40	IHEB	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cnn(C)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1088166	FVBRIGWUNAIOLS-HOYKHHGWSA-N	439.519	3.815	30	40	IHEB	
CCCCCn1/c(=N/C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3ccccc3nc21	9216427	YGGXHKJTYWFIJQ-SGWCAAJKSA-N	429.455	3.591	30	40	IHEB	
COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	9487324	PENICLBLZCPIGF-AXHJYSETSA-N	442.990	3.530	30	40	IHEB	
Cn1c2ccc(Br)cc2c2nnc(N/N=C\c3ccc([N+](=O)[O-])cc3)nc21	31895865	KQONUCZBVABZSY-OCKHKDLRSA-N	426.234	3.633	30	40	IHEB	
N#Cc1cccc(NC(=O)c2ccc(N3CCN(C(=O)C4CCCC4)CC3)c([N+](=O)[O-])c2)c1	32829597	KTJBFQDTOKWYOK-UHFFFAOYSA-N	447.495	3.558	30	40	IHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@@]132	61992911	DCWPIVNDHLQYHM-YZASHPNZSA-N	445.003	3.987	30	40	IHEB	biogenic
CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C=C(C)C[C@@H]1c1ccccc1	66088808	JWUIDNDIALQFIG-JWPHUNRDSA-N	426.538	3.942	30	40	IHEB	
COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)C3CC3)c1)=C2	79190110	RTTMYCWKMZVBTI-UHFFFAOYSA-N	434.492	3.793	30	40	IHEB	biogenic
Cc1cc(C)c(S(=O)(=O)ON2C(=O)C[C@H](CC3=CC[C@H]4C[C@@H]3C4(C)C)C2=O)c(C)c1	97323830	WBDPFNXAPOIIAG-FHWLQOOXSA-N	431.554	3.990	30	40	IHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	249887239	ASUQAKUCTAUJDM-MCNNDOJHSA-N	437.839	3.895	30	40	IHEB	
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC#N	408982280	DBGBBSWTNZNCFK-YBEGLDIGSA-N	439.855	3.616	30	40	IHEB	
COCc1c(Br)c(C)n(CC(=O)Nc2ccc3ccccc3c2)c(=O)c1C#N	409372071	OGIOWCOHCYXOOU-UHFFFAOYSA-N	440.297	3.729	30	40	IHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@H]3C[C@H]4C=C[C@H]3C4)C[C@H]1C)C2=O	604406282	BBJFLMYMYZBKDC-RSGSPDTBSA-N	443.927	3.966	30	40	IHEB	biogenic
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	2058761	UIJBICWGAFKPPJ-HXUWFJFHSA-N	430.457	3.533	30	40	IHEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4cccc(Br)c4)c(=O)n3n2)cc1	3649278	NZJVLGPWZRNHLZ-ATVHPVEESA-N	440.322	3.693	30	40	IHEB	
N#CCCN(C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)c1ccccc1	9256965	WZWLNBZIQRUDPN-UHFFFAOYSA-N	446.482	3.994	30	40	IHEB	
C#CCOc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC	20196463	VHQWILIIUWBKRM-YDZHTSKRSA-N	433.302	3.611	30	40	IHEB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1	24765726	UNHZXEKJRBCFJJ-UHFFFAOYSA-N	446.598	3.640	30	40	IHEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC	59105894	QHEHBVDISTXEIJ-WOJGMQOQSA-N	430.457	3.668	30	40	IHEB	
CC(C)c1cc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)nn1-c1ccncc1	89893346	NIDWFIHIKBXBJK-SFHVURJKSA-N	431.496	3.883	30	40	IHEB	
N#C[C@H](c1ccc(Br)cc1)N1CCN(C(=O)CCC(=O)c2cccs2)CC1	95406725	YRJVLEJFNAYODX-QGZVFWFLSA-N	446.370	3.883	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3Br)c2C)C(=O)NC1=S	408903624	UUYBZYUNMQQOOS-RVDMUPIBSA-N	444.354	3.669	30	40	IHEB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(-c3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	3646268	JORKYIKEYACHKF-FQEVSTJZSA-N	433.467	3.906	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccn1	8740903	PYBAEZZTEJNHSD-MOBKVPTQSA-N	437.540	3.632	30	40	IHEB	
Cc1ccc(/N=C2\NN=C(c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CS2)c(C)c1	12596050	HZABYRDKOAXXTP-OAHLLOKOSA-N	428.583	3.742	30	40	IHEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1	13471099	QYYFJCSVYHKMBF-BVSLBCMMSA-N	444.487	3.992	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccc(C)c3)cc2)CN(Cc2cnn(C)c2)CCO1	19235379	GFEBTDKYRHTVAZ-HHHXNRCGSA-N	444.579	3.511	30	40	IHEB	
COc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1CN1CCOCC1	20479881	FQWAIYWEMCORRL-LGJNPRDNSA-N	437.569	3.857	30	40	IHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1csc(-c2ccsc2)n1	35310575	ZYCGLSKXUPQMFD-UHFFFAOYSA-N	432.552	3.595	30	40	IHEB	
C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1O	59523081	IDKZCJMXUGRHAD-HLACBESGSA-N	432.502	3.698	30	40	IHEB	
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	118924731	XIFOPRUQTNRWFJ-KZLDNJQNSA-N	430.541	3.808	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(C)c1OC	409305634	NGFPPNSCXPWQSM-UHFFFAOYSA-N	430.302	3.929	30	40	IHEB	
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccn3)c3nc4ccccc4nc23)cc1	2399285	FZPQHWUFXWWWNI-VULFUBBASA-N	442.504	3.585	30	40	IHEB	
CC(C)c1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCOCCO)cc1	8438666	HEQTYGDOUJKCIL-PXRHPAFUSA-N	435.520	3.797	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2	9446717	OCAPOSCPMFRKID-QFIPXVFZSA-N	446.434	3.770	30	40	IHEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OC)c(F)c4)cs3)cc2C1=O	12819073	HFNGCSKOGQFABZ-UHFFFAOYSA-N	437.452	3.992	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C	20561727	PBXIKDOGPGSDNF-VVZMZAKNSA-N	425.525	3.950	30	40	IHEB	
Cc1csc([C@H](C#N)C(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)n1	22764632	VYPBPYUWZMBJSF-MRXNPFEDSA-N	442.570	3.643	30	40	IHEB	
COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(SCCO)c([N+](=O)[O-])c3)S2)cc1	32124856	WSOBSBQSJJYTCG-GZTJUZNOSA-N	431.495	3.579	30	40	IHEB	
CN/C(=N/c1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	100567300	BETINAJYWVEFSW-OAHLLOKOSA-N	436.306	3.860	30	40	IHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1	102741399	NBTSOWQDHWYCDF-YDJIHCHBSA-N	435.867	3.761	30	40	IHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1	102857065	NOPWXWQQHVHHIB-JBCNATCCSA-N	425.481	3.934	30	40	IHEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409339445	ICJFFBVHZICMQQ-CQSZACIVSA-N	447.992	3.759	30	40	IHEB	
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc12	2359293	SRONQJRLSPKJIM-JFLMPSFJSA-N	430.512	3.594	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(OCc2ccccc2)cc1	2701503	AJPAGXAXCZPQKE-HXUWFJFHSA-N	443.503	3.843	30	40	IHEB	
COc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(=O)/C2=N\c2ccc(N(C)C)cc2)cc1	16186409	KZRDVXFNRKAMED-RWEWTDSWSA-N	442.475	3.983	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1ccc(OC)cc1	20310527	KZMPXNDXMXRZCJ-JOCHJYFZSA-N	438.524	3.629	30	40	IHEB	
COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccco2)C3)cc(OC)c1OC	20722532	VTWLKJJPYVTBLU-NSPYISDASA-N	438.440	3.668	30	40	IHEB	
COc1ccc(OC)c(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)c1	100314735	OTMVZQKRSSQWIA-NVZLDUMVSA-N	439.537	3.774	30	40	IHEB	
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102544393	QTZRRINCRZMGRC-GHNGSUTGSA-N	438.436	3.680	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102806394	FDLNKROYTVNBJG-NHFXJNLRSA-N	449.419	3.916	30	40	IHEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(C)C2=O)cc1Br	408816871	URMBPMGTQCNEPJ-XFFZJAGNSA-N	431.105	3.890	30	40	IHEB	
CCCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OCC)c2)S/C1=N\c1ccccc1	408910311	JURNIBDTVDTVOX-SQJAOTTLSA-N	439.537	3.963	30	40	IHEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1cccc(Cl)c1	409072294	JPKJYNZLFLMUSC-UHFFFAOYSA-N	440.883	3.796	30	40	IHEB	
Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)CNC(=O)c3ccc4c(c3)OCO4)C=C1)N2	8725775	NRMWONQYGBKIPY-UHFFFAOYSA-N	445.500	3.977	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2)c1	9068238	IUUFXIBXPCWDEI-JOCHJYFZSA-N	430.460	3.877	30	40	IHEB	
COc1cc2c(cc1OC)CN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]31)CC2	12659926	YZFORQMYRJBQOB-CNRXHOAUSA-N	441.568	3.587	30	40	IHEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)cc1Cl	20263046	QKQPACQKTLFMJM-LJQANCHMSA-N	432.879	3.628	30	40	IHEB	
O=[N+]([O-])c1cc(-c2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)o2)ccc1Cl	21085855	DNEPJOGWPFLSSV-AUEPDCJTSA-N	446.826	3.720	30	40	IHEB	
N#Cc1ccc(CN2CCCN(C(=O)C3CCN(c4nc5ccccc5o4)CC3)CC2)cc1	57432156	IGZBZVXPWIRYCO-UHFFFAOYSA-N	443.551	3.650	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	102535651	QHQKHTXYZWHJEZ-JBCNATCCSA-N	437.496	3.667	30	40	IHEB	
CCOc1cc(/C=N/n2c(S)nnc2CC)ccc1OCc1ccc2c(c1)OCO2	408855242	ASBGWAUUCNSTKU-SSDVNMTOSA-N	426.498	3.718	30	40	IHEB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(-c3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	3646271	JORKYIKEYACHKF-HXUWFJFHSA-N	433.467	3.906	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1	9374653	RKCYOAYTJPJXBK-SFHVURJKSA-N	430.298	3.982	30	40	IHEB	
COc1ccccc1/C=N/Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCC2)n1	14920601	JAMCJTNBFKNQSV-HZHRSRAPSA-N	448.487	3.968	30	40	IHEB	
COc1ccc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)c(OC)c1	16692851	RYYLHTBDRRUJCP-NOZSGHIMSA-N	445.478	3.553	30	40	IHEB	
CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(c2ccccc2)N1CCN1CCOCC1	16756472	CHPZWZWTXGVRBK-UHFFFAOYSA-N	426.516	3.955	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC)cc1	20171539	UVFQCUQAJYKJIH-NRFANRHFSA-N	426.513	3.907	30	40	IHEB	
Cc1c2c(C(F)F)cc(=O)n(CCC(=O)Nc3sc4c(c3C#N)CCCC4)c2nn1C	36621421	HRHLMWWDPCXKQG-UHFFFAOYSA-N	445.495	3.822	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CC(OC)OC)[C@@H]2c2ccccc2Cl)cc1	66088852	GFEMQZYPPSJXJY-LJQANCHMSA-N	431.872	3.546	30	40	IHEB	
COc1cc(Br)c(S(=O)(=O)/N=C(\O)[C@H]2C[C@H]2c2ccco2)cc1OC	71837450	WYLNBIOOEGYBDG-ZJUUUORDSA-N	430.276	3.508	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	101299254	LRVLCCZCUUZEFC-UGJKGHESSA-N	434.970	3.574	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102803475	ABJCIZDXNOMREF-NHFXJNLRSA-N	437.521	3.855	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccc(OC)cc1	224483431	QZNCOMJSQUHEEW-UHFFFAOYSA-N	428.554	3.745	30	40	IHEB	
C#CCOc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I	408932426	WZNIKTWRAJUYLP-PXLXIMEGSA-N	446.288	3.890	30	40	IHEB	
COc1cccc(/C=N\c2ccc(I)cc2)c1O[C@@H](C)C(=O)O	409220817	GGZXQMAPIKCJAR-ORPVNXHJSA-N	425.222	3.902	30	40	IHEB	
COc1cccc(/C=N\c2ccccc2I)c1O[C@H](C)C(=O)O	409236563	SUZXOOVZADRFDE-XEQXHXIFSA-N	425.222	3.902	30	40	IHEB	
COC(=O)c1ccc(COc2ccc(/C=N/n3c(C)nc4ccccc4c3=O)cc2)cc1	3292337	JNVMHNJQVIEEJK-CVKSISIWSA-N	427.460	3.953	30	40	IHEB	
Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)c(O)c(Br)c1	3322274	CMVDSHPULIQROL-UFWORHAWSA-N	437.091	3.818	30	40	IHEB	
COc1cc(OC)c(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)c(OC)c1	8565610	RQFQZBRDTRAPAR-WSDLNYQXSA-N	436.497	3.532	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	9448009	USAILCUYPHGING-NCUQJHPUSA-N	448.997	3.570	30	40	IHEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3cncc(Br)c3)c2C#N)C1	9562111	CILRKNLHITXHHI-SNVBAGLBSA-N	434.315	3.698	30	40	IHEB	
O=C(/C=C/c1cc2ccccc2nc1N1CCOCC1)c1ccc(N2CCOCC2)c(F)c1	12608681	RGJOUIRZNUKAFF-SOFGYWHQSA-N	447.510	3.943	30	40	IHEB	
O=C(CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13074379	MUBYITYXHZVSEA-UHFFFAOYSA-N	433.555	3.601	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cccc(F)c3)S2)cc1	18116274	AGGAGXYZRAJIKH-LWYOUWALSA-N	429.473	3.593	30	40	IHEB	
C[C@H](Sc1nc(-c2ccco2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(Br)cc1	31773930	IHBXADGEIHCRDA-JTQLQIEISA-N	445.298	3.783	30	40	IHEB	
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(/C)c2ccccn2)cc1	34762012	MFRJQTDSEAKBLD-HMAPJEAMSA-N	441.469	3.635	30	40	IHEB	
CCCCCn1/c(=N\C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3ccccc3nc21	101158826	KQJWKSBBPIFBQB-SLMZUGIISA-N	425.492	3.761	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2Cc2cccnc2)c1	102754347	MMMHWDHVZPRMLV-LFVOPCPISA-N	435.505	3.785	30	40	IHEB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCC#N	408778935	ZTIYVJFZJJFKEE-MHWRWJLKSA-N	439.855	3.616	30	40	IHEB	
CCOC(=O)COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1	409128946	QAKTXAZZIVYWEM-BOPFTXTBSA-N	444.896	3.682	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	8834087	KROKHNCQXGIQCY-QUUARBKMSA-N	445.541	3.739	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(F)cc1	9008159	NDIBIGSHZRGCSM-GHNGSUTGSA-N	431.533	3.663	30	40	IHEB	
C[C@@]12C(=O)N(/N=C/c3ccc(Cl)cc3Cl)CC(=O)N1CCc1c2[nH]c2ccccc12	12661998	GGQFHWDIGKBYSO-JRASGKOJSA-N	441.318	3.951	30	40	IHEB	biogenic
COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)cc1	30679082	TUXJDWUWXBVQKH-OVCLIPMQSA-N	427.526	3.598	30	40	IHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32505114	ASTNLUZOSRQYTN-MYKXQOSBSA-N	434.505	3.743	30	40	IHEB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)c(C)c2)cc1	222763056	BQWZTWKZRWNDQZ-UHFFFAOYSA-N	435.505	3.993	30	40	IHEB	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c([N+](=O)[O-])c1	408720010	VOEMADCNLPYTMM-QQNJPBSNSA-N	438.439	3.653	30	40	IHEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OCC#N	408767800	OMWJDDGTFHQFRY-CXUHLZMHSA-N	439.855	3.534	30	40	IHEB	
C=CCOc1c(Br)cc(/C=C2\NC(=O)N(CC)C2=O)cc1Br	409239970	OYYHDWTXBIUTDE-WQLSENKSSA-N	430.096	3.689	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1O	1461686	YFGWNRAKKQFRHO-QGZVFWFLSA-N	426.266	3.896	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@@H]2c1ccccc1	4199883	PWVUUBCSUNRRQI-HXUWFJFHSA-N	427.504	3.786	30	40	IHEB	
Cc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccc4c(c3)OCCO4)o2)cc1	9509465	UGENJOKFDXDJHF-UHFFFAOYSA-N	436.493	3.855	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cccs1	19857886	ZKURANFXYXMRLU-KHDYIWLOSA-N	443.546	3.743	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1	101288160	FXQACYRSJSRKMG-MOBKVPTQSA-N	427.460	3.663	30	40	IHEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	102511177	JJJOXEDWHXPOPG-YDJIHCHBSA-N	438.436	3.662	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C	107626246	YXRPXFHXPFXABE-LPHOPBHVSA-N	430.574	3.839	30	40	IHEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@H]2CC1	409145875	PAZFAOKCVMCZDB-FZNKKJTISA-N	431.448	3.705	30	40	IHEB	
Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(OC(F)F)cc2)c(C)c1[N+](=O)[O-]	2733145	JGCSVWHDZIJSOI-DNTJNYDQSA-N	437.432	3.541	30	40	IHEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@H]1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O	4162317	FMCMZHJTXJQQCN-RLLQIKCJSA-N	429.505	3.558	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)cc1	17180144	PNVSVGLOGQCMIH-JOCHJYFZSA-N	439.508	3.960	30	40	IHEB	
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	19015385	CLVYGGSZICRAOT-LADGPHEKSA-N	436.527	3.687	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@H]1c1ccc(Cl)cc1	20310654	HNFFFOARVXNNTJ-HXUWFJFHSA-N	428.916	3.966	30	40	IHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(N(C)C)cc1	24147893	VKBNBFPIOKXPLA-JOCHJYFZSA-N	433.508	3.639	30	40	IHEB	
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2O)S/C1=N\c1ccc(C(=O)O)cc1	35657120	UKGKYFDGPQHKFE-SEOIAPGZSA-N	443.437	3.631	30	40	IHEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102374207	XZDNTWYSMNCPPR-HOGKFDNTSA-N	440.515	3.986	30	40	IHEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102511167	JJJOXEDWHXPOPG-NHFXJNLRSA-N	438.436	3.662	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1OC	102883114	KFNLQZYDVSAHIT-MOBKVPTQSA-N	448.450	3.860	30	40	IHEB	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCC(=O)O	408915522	WYPJKRAFEQMKTP-UHFFFAOYSA-N	431.238	3.774	30	40	IHEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3ccccc3)c3ccccc23)C1=O	409126229	DZAYEMPVSQODGM-BKUYFWCQSA-N	429.501	3.627	30	40	IHEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409339231	FXZIOZYDLRYHPT-GOSISDBHSA-N	449.580	3.672	30	40	IHEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	794972	BZAGBJSQVBNLNO-DYESRHJHSA-N	441.455	3.687	30	40	IHEB	
C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCOC)cc1OC	3655683	ILRMZYMOORZMHN-NRFANRHFSA-N	439.439	3.697	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1)c1cc2ccccc2o1	9008459	YMEBUZPXCKYMQM-OAQYLSRUSA-N	428.448	3.693	30	40	IHEB	
CCOC(=O)/C(=N\Nc1cccc(C)c1)Sc1nnc(-c2ccc(OC)cc2)n1C	9075390	AYIGIQVRKPUTQF-LYBHJNIJSA-N	425.514	3.880	30	40	IHEB	
N#Cc1c(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)sc2c1CCC2	11493521	RYJFJLOPDCXJTN-UHFFFAOYSA-N	426.885	3.947	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)c1	13110781	WNCVUAABIVHNGP-QFIPXVFZSA-N	446.459	3.890	30	40	IHEB	
N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	33745393	GDDIJOXBWBGZEO-UHFFFAOYSA-N	444.472	3.675	30	40	IHEB	
O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OC/C(O)=N/C1CCCCC1	56949824	FZERAOSXSUTEKE-UHFFFAOYSA-N	443.519	3.769	30	40	IHEB	
COC(=O)CCC(=O)C1=C(NCCc2nc3ccccc3[nH]2)C[C@H](c2ccccc2)CC1=O	100168949	AIDVCDDXAQKAGS-SFHVURJKSA-N	445.519	3.618	30	40	IHEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311004	TYQITRANSBZZRH-LMKXMRAZSA-N	440.896	3.760	30	40	IHEB	
N#Cc1ccc(NC(=O)c2nnsc2NC(=O)N2CCCC[C@@H]2c2cccnc2)cc1	101377052	DREURNNUPOOFQP-QGZVFWFLSA-N	433.497	3.816	30	40	IHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OC(C)(C)C	409403899	JKCCKOMAGOFSMO-GNTOHDJUSA-N	447.329	3.776	30	40	IHEB	
COc1ccc2nc(N=C(NC(=O)c3ccccc3)NC(=O)c3ccccc3)nc(C)c2c1	2252016	DPSJNLXAJIWIAX-UHFFFAOYSA-N	439.475	3.794	30	40	IHEB	
Cn1nc(C(F)(F)F)c(/C=C/C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cc2)c1Cl	4285079	JHULUJQILFDOCR-VOTSOKGWSA-N	440.731	3.988	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(CC)cc2)nc2cc(C(=O)O)ccc2c1=O	9587298	QYDNQODSMGYPPT-CQSZACIVSA-N	437.521	3.962	30	40	IHEB	
C/C(=N\O[C@H](C)C(=O)N1CCN(c2ccccc2)CC1)c1ccc(NC(=O)C2CC2)cc1	24829802	GAXDAHASKBPZTM-RTMGKINMSA-N	434.540	3.513	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2C)nnc1[C@H](C)NC(=O)c1ccco1	32579612	ODPNODSNLDAYRS-AWEZNQCLSA-N	443.504	3.726	30	40	IHEB	
C#CCOc1ccc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1OCC	57760557	FMBQEBZNIJZUHG-HXUWFJFHSA-N	444.535	3.622	30	40	IHEB	
C=CCN1CCN(C(=O)Cc2ccccc2F)[C@H](Cc2ccccc2-c2ccncc2)C1=O	72351347	VWMLSLKMDDVKCZ-RUZDIDTESA-N	443.522	3.898	30	40	IHEB	
CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	101316144	DJXNIOUBZDVSAN-YFZFPPMRSA-N	441.524	3.652	30	40	IHEB	
C=CCOc1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1	224255563	DULXRKXOQCSTLF-UHFFFAOYSA-N	444.553	3.616	30	40	IHEB	
CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1OCC(N)=O	408862626	KWDANCFYHQFNKP-NVMNQCDNSA-N	445.928	3.803	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1O	409076015	WNNDTZBXHUPEID-XNTDXEJSSA-N	426.856	3.758	30	40	IHEB	
Cc1cc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)ccc1F	409376850	DJRNEAZCEVZVKB-FSJBWODESA-N	435.293	3.885	30	40	IHEB	
O=[N+]([O-])c1cccc(/C=C/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	1953488	KROULYOFMVVKLT-CZIHXHBRSA-N	436.520	3.872	30	40	IHEB	
CSCC[C@H](C(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)c2ccccc2C1=O	8970323	QIFKXTLXLGJDKT-QGZVFWFLSA-N	439.562	3.855	30	40	IHEB	
COC(=O)C(C(=O)CSc1nnc2cc(C)c3ccccc3n12)=C1Nc2ccccc2N1	9224274	QNXRFAKKDAFSAR-UHFFFAOYSA-N	445.504	3.774	30	40	IHEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	9233542	UWBZXVYDKZKMGC-DQBSXFRDSA-N	430.551	3.736	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(O)c(OC)c1	9556442	JRHWZYHQFCSARA-NRFANRHFSA-N	437.448	3.762	30	40	IHEB	
C[C@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc(C#N)c1	9635323	IWMHYZQMMAMSHQ-HNNXBMFYSA-N	438.484	3.937	30	40	IHEB	
Cc1c(/C=N/NS(=O)(=O)c2ccccc2)c2ccccn2c1C(=O)c1ccc(F)cc1	12699160	NTCOWHNJAWRHSW-MFKUBSTISA-N	435.480	3.930	30	40	IHEB	
C=CCn1c(SCCNS(=O)(=O)c2ccc(C)cc2)nnc1-c1ccc(F)cc1	13150208	IWCQHRQKZCTCTH-UHFFFAOYSA-N	432.546	3.649	30	40	IHEB	
N#Cc1c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCC2	14269921	PTRULXXSCCPOHO-UHFFFAOYSA-N	441.538	3.744	30	40	IHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccc([N+](=O)[O-])cc3)c2c1	15920406	LNCIQEQWANFSSW-OAQYLSRUSA-N	435.436	3.612	30	40	IHEB	
C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2ccc(OC)c(OC)c2)c1=O	28538113	FSNRYKGKBGJESQ-UHFFFAOYSA-N	440.525	3.886	30	40	IHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1	102931860	CRFQGELCDCMQMR-LFVOPCPISA-N	443.569	3.532	30	40	IHEB	
C=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O	3390585	RLDCJYFNUNNDNJ-UHFFFAOYSA-N	440.883	3.722	30	40	IHEB	
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O	6023892	VZLDAJDDNLFENO-AFUMVMLFSA-N	443.488	3.587	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1	6073566	URHNQVDOGFDMQX-UHFFFAOYSA-N	435.553	3.699	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CCCCO2)C1	19015751	IRPBGYCBPBJVMF-RPLLCQBOSA-N	447.579	3.771	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@H]1c1ccncc1	20309977	OCPRRIXBDBTTBO-JOCHJYFZSA-N	437.540	3.714	30	40	IHEB	
CCc1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(C#N)c2c1COC(C)(C)C2	20650942	NCZSBGQVNQMDFY-UHFFFAOYSA-N	438.959	3.983	30	40	IHEB	
CSc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCCCC1	26116094	IJIDRLSNIXFJIT-UHFFFAOYSA-N	429.567	3.901	30	40	IHEB	
CC(=O)OCc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br	31719356	QAQRWEUWQAIMSI-LSCVHKIXSA-N	437.206	3.775	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCOC)cc1	102495250	FMFIOLKJIIUFEV-HOGKFDNTSA-N	439.508	3.861	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccccn1	102500800	KRZCUAIRODQVDE-MOBKVPTQSA-N	433.508	3.981	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)O)cc1	102881262	NXVCPCJMPJPQEQ-LFVOPCPISA-N	429.856	3.635	30	40	IHEB	
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@H]4O[C@@]42C1)[C@@H]1CC[C@H](C(C)=O)[C@@]1(C)C[C@H]3OC(C)=O	119085306	NYTQPMDIIMFGFG-WIOPJRMLSA-N	432.557	3.839	30	40	IHEB	
O=C1[C@H]2C[C@H]3[C@@H](C[C@H]2C(=O)N1O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C1(Cl)Cl	254839576	AYXHIMBFYSLOGV-PWMQEEQBSA-N	439.937	3.849	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC(C)=O)c1	409333449	PIOWBQFESGAGBL-UHFFFAOYSA-N	428.286	3.919	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1	409405950	PMRXMSYAFHDKGZ-BIPCEHGGSA-N	438.827	3.577	30	40	IHEB	
CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(OC)cc4)CC3)o2)cc1	12418417	DZEILYAJZPWRII-UHFFFAOYSA-N	432.480	3.583	30	40	IHEB	
C#CCN1C(=O)[C@]2(c3cc(Br)ccc31)c1[nH]c3ccccc3c1CCN2C(C)=O	13635566	IKEFLAFXOTVNSW-QHCPKHFHSA-N	448.320	3.558	30	40	IHEB	
O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(=O)Nc1ccc(F)cc1	15183027	JOCKOPXNNVJJDB-UHFFFAOYSA-N	438.299	3.997	30	40	IHEB	
CCOc1cc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)ccc1O	27062077	SQRWIUAHQYWYRP-CIAFOILYSA-N	446.554	3.611	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1	102880010	WQGHMMXXUYJSLD-BIKSHUFOSA-N	427.884	3.732	30	40	IHEB	
COc1cc2c(cc1OC)[C@@H]1c3ccccc3[C@@](C#N)(C2)N(C(=O)c2ccccc2)[C@@H]1O	102979878	CINWENVJZDGYQE-DMDYGQEQSA-N	426.472	3.585	30	40	IHEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C1=O	409148715	QRZMQGUYHJJKRZ-LDADJPATSA-N	425.872	3.745	30	40	IHEB	
CCOC(=O)COc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OC	409219032	ZXDHMRFARMEMIJ-XDHOZWIPSA-N	442.493	3.537	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409340454	XMIXXGNATRRJDC-KRWDZBQOSA-N	435.553	3.994	30	40	IHEB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1	8705838	KDKMYALTFOFWHE-DNVCBOLYSA-N	443.594	3.845	30	40	IHEB	
C=CCNC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(C)c1	8777763	DRESABFAGQSKSY-UHFFFAOYSA-N	446.536	3.828	30	40	IHEB	
C/C(=N\OCC(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C)c1ccc2c(c1)OCO2	9959410	VDYMAVMDXQHVAM-KOEQRZSOSA-N	440.496	3.526	30	40	IHEB	
C=C(C)Cn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccncc1	16788618	RSCRHSYHXCYATC-UHFFFAOYSA-N	425.514	3.664	30	40	IHEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1	24923761	LESNCYCTVZTFLK-QRJOEMBSSA-N	432.524	3.980	30	40	IHEB	
C=CCOc1ccc(C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1	27663529	WPQSNRKKQCUBCW-INIZCTEOSA-N	437.920	3.873	30	40	IHEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1Cl	32942980	OIZZIPOPGFNKBH-UHFFFAOYSA-N	442.859	3.906	30	40	IHEB	
COc1ccccc1OCCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccccc2)c2ccccc21	68713393	IRIVGIGWXIJXFJ-VHRAYMLOSA-N	443.499	3.981	30	40	IHEB	
CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100973566	AMXXWPKEERHVEU-QLJNEMMGSA-N	431.495	3.584	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1	102437298	JRGKTUKHXNSBGM-YDJIHCHBSA-N	428.916	3.722	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)c1	102861258	LHHOHJOTDXAADF-MRJHHRETSA-N	435.455	3.543	30	40	IHEB	
COCCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N\c1ccccc1	408938923	SRHPZHUWMWWHTE-OFPPLWLTSA-N	426.494	3.791	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1	8926859	QTJIAFZWBDDYCM-IBGZPJMESA-N	431.872	3.669	30	40	IHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)C1CCCCC1	8972004	KIJSHVRHPDZGED-WFJJUKAGSA-N	426.991	3.517	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccc(OC)cc1	9302790	QZXXSXJWOAHNGB-UHFFFAOYSA-N	428.543	3.599	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1	9358253	YCTYJIHLQZCFOL-FQEVSTJZSA-N	443.883	3.726	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CC)cc1	9846465	WIODVXWVBKSAMS-LWVPEANGSA-N	425.510	3.844	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2ccc3c(c2)OCCO3)cc1	12390305	CUHMFPRHYAFOJY-OYHNWAKOSA-N	446.463	3.829	30	40	IHEB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1	12537032	BQGYFZPEBLJBNO-UHFFFAOYSA-N	439.924	3.637	30	40	IHEB	
Cc1c(/C=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)n[nH]c(=O)c1C#N	14199755	KHNBRLFIVNQIFE-VQHVLOKHSA-N	437.459	3.744	30	40	IHEB	
C=CCn1cc(CN2CCC(C[C@H]3CC(c4ccc(C)cc4)=NO3)(C(=O)O)CC2)c(C)n1	19208832	BMDMHTXGYINKJO-JOCHJYFZSA-N	436.556	3.936	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(OC)c1OC	20191591	XUJSFGLFUVOCPZ-LJQANCHMSA-N	444.553	3.685	30	40	IHEB	
CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)CS/C2=C\C(=O)C(C)(C)C)cc1	20917810	QKEZLEMIMCLXAZ-NDENLUEZSA-N	432.542	3.614	30	40	IHEB	
N#Cc1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)sc2c1CCC2	100587422	BAHMICKIMLJWAN-WZBLMQSHSA-N	429.501	3.672	30	40	IHEB	
O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F	102440387	BEHIXSGGHLVSLN-HTQZYQBOSA-N	440.315	3.766	30	40	IHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccc(Cl)cc4)n(CC(C)C)c3nc12	102470494	PVDDGRSCINXYSO-HFTWOUSFSA-N	445.910	3.880	30	40	IHEB	
COC(=O)[C@@H]1C(=O)/C(=C(/C)NNc2nc3ccccc3c3ccccc23)C(=O)CC1(C)C	103694581	OPCJWNHKJFKZHZ-URBQWANRSA-N	431.492	3.936	30	40	IHEB	
CCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2376126	CWXKNLMBUHBABM-HXUWFJFHSA-N	429.524	3.907	30	40	IHEB	
N#Cc1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1	3277464	FPHILBIWMKEIAA-JLHYYAGUSA-N	429.501	3.962	30	40	IHEB	
Fc1cnc(N/N=C\c2ccc(-c3ccc(Br)cc3)o2)nc1N1CCOCC1	8955349	KNAVMZLTCICDAB-KSEXSDGBSA-N	446.280	3.921	30	40	IHEB	
COc1ccc(-c2csc3ncnc(OCC(=O)N[C@@](C)(C#N)C4CC4)c23)cc1OC	9170640	CSANBXHJXGESCZ-QFIPXVFZSA-N	438.509	3.563	30	40	IHEB	
CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	13617306	QGZVUABHICNASJ-NRFANRHFSA-N	443.551	3.902	30	40	IHEB	
C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1OC	16732599	ZAPDCJZJKTZSLL-LDADJPATSA-N	425.897	3.593	30	40	IHEB	
COc1cc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(OC)cc34)CC2)cc(OC)c1	44166865	KPPICOTUPACJBY-UHFFFAOYSA-N	446.507	3.987	30	40	IHEB	
O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102801132	ZZBCCMFFRXBJSD-UYTDBDHRSA-N	425.397	3.817	30	40	IHEB	
COc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccccc3C#N)o2)C(=O)NC1=S	409172174	CNWCKVDCOXTVGI-SFQUDFHCSA-N	429.457	3.658	30	40	IHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	2452241	DELXQJCMRIOQDK-UHFFFAOYSA-N	438.509	3.561	30	40	IHEB	
C=CCOC(=O)c1cc(C(=O)OCC=C)cc(S(=O)(=O)N(CCCC)CCCC)c1	4900269	NGCPBDCJQQYGAB-UHFFFAOYSA-N	437.558	3.963	30	40	IHEB	
CCOC(=O)N[C@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C2=C1C(=O)CC(C)(C)C2	8768688	MIPDJQDBEDRGFZ-NRFANRHFSA-N	438.446	3.762	30	40	IHEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2C)c1	32503837	JQZXXROOPGQTQE-YMYHBSLRSA-N	448.997	3.801	30	40	IHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)c1ccccc1	32635029	ADTWMWCABZDUMY-VRUVUOAKSA-N	441.361	3.909	30	40	IHEB	
C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1c[nH]c2ccccc12	59417923	FHOSICXKWOXKOY-MUFRIFMGSA-N	428.500	3.769	30	40	IHEB	
C=CCSc1nnc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)s1	223183839	GBHUZZFETMYCPG-UHFFFAOYSA-N	440.616	3.618	30	40	IHEB	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1ccc(C#N)cc1	409022995	AOBZPAQAEZVZJV-SRZZPIQSSA-N	444.491	3.936	30	40	IHEB	
CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O	2371832	NJNFGQQNULMOMK-UHFFFAOYSA-N	437.448	3.868	30	40	IHEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1	2801376	ZJDLRPFHGLESJX-NRFANRHFSA-N	429.513	3.585	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1	9110305	HBBKKCFUZYVMAD-AWEZNQCLSA-N	429.479	3.645	30	40	IHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2c2ncccn2)cc1	9128947	UALTVYXBDOFYFX-SFHVURJKSA-N	449.850	3.700	30	40	IHEB	
CCCn1/c(=N/C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222317	ZKTVFFXPLRUVBK-NHFJDJAPSA-N	431.883	3.634	30	40	IHEB	
O=c1c2ccccc2ncn1C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	11859691	DTYUBGNTMSEFOQ-QQTULTPQSA-N	444.407	3.729	30	40	IHEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1OC	12418731	WAHBHHAYPQUJOH-PKNBQFBNSA-N	444.491	3.696	30	40	IHEB	
C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccccc1	12547016	PNIZFLUQPCVNTI-SWEJTURSSA-N	443.575	3.904	30	40	IHEB	
C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O	12566171	QJRXBXHZNSGJRY-AFUMVMLFSA-N	429.505	3.630	30	40	IHEB	
Cc1ccccc1[C@H](C)NCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	13042186	WURZUBIBMHVPHG-SFHVURJKSA-N	442.585	3.535	30	40	IHEB	
NC(=O)c1cc(-c2cs/c(=N\C3CC3)n2/N=C/c2ccccc2OC(F)F)ccc1O	13095988	QRZXPIFEHYOWML-KDISRLGPSA-N	444.463	3.568	30	40	IHEB	
C#CCOc1ccc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4cccs4)n3)C2)cc1OC	19550159	VYJFYIDBTFKQGI-SFHVURJKSA-N	435.549	3.899	30	40	IHEB	
COCCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(OC)c1	102660358	UNVFBCNTHCIBAP-SFHVURJKSA-N	445.475	3.834	30	40	IHEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)OCC)c3ccc(Br)cc23)C1=O	409124832	KWTCOSBEKFRXRB-PXNMLYILSA-N	447.310	3.636	30	40	IHEB	
N#Cc1c(N/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)sc2c1CCCC2	8430638	QSLBDWWZYVRCNM-GDNBJRDFSA-N	426.885	3.731	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)c1	8902662	LLJICWHSAPDJTE-OAQYLSRUSA-N	435.455	3.699	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1Cl	12416268	LOIHRKARDAMNRC-LJQANCHMSA-N	432.904	3.862	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2ccsc2c1=O	12636293	WHSQPBMPFAWDFU-GFCCVEGCSA-N	431.539	3.739	30	40	IHEB	
N#Cc1ccccc1COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2	12639491	NXRPLZJYSAMKRQ-UHFFFAOYSA-N	447.472	3.770	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccc(C)o1	102858495	XTFIUYKSBFVWHI-MRJHHRETSA-N	426.513	3.750	30	40	IHEB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)c(C)c1	226049241	TUQKUWYYRJIGSQ-HXUWFJFHSA-N	425.554	3.717	30	40	IHEB	
C#CCOc1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1Br	409392400	MBEHUOKXNWLJRM-ODLFYWEKSA-N	439.334	3.848	30	40	IHEB	
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc23)cc1	2396428	CCNIZJKAFHCSMT-VULFUBBASA-N	442.504	3.585	30	40	IHEB	
COC(=O)c1sc(NC(=S)NC(=O)c2cccc(Br)c2)c(C#N)c1C	8722633	DJJPELIJBGWYBG-UHFFFAOYSA-N	438.328	3.604	30	40	IHEB	
CC1(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1nc(C#N)c(C#N)nc12	9187069	KHIUKANLVXRDOT-XCLFUZPHSA-N	427.386	3.912	30	40	IHEB	
N#Cc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1Cl	9491311	SDCWANMASBCMQS-UHFFFAOYSA-N	446.960	3.827	30	40	IHEB	
C=CCN(CC=C)C(=O)Cn1c([C@@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21	12062074	ZKRHTENMWJSFNM-LJQANCHMSA-N	444.535	3.766	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OCC)cc2)cc1	16805763	CHDWXSBCQMMYSW-QFIPXVFZSA-N	437.492	3.875	30	40	IHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4ccc(OC)c(OC)c4)nn32)cc1	16953480	BHIPWZFEKGRAHR-QFIPXVFZSA-N	432.480	3.993	30	40	IHEB	
N#Cc1ccc(CN2CCN(C(=O)NCc3ccc(COCC(F)(F)F)cc3)CC2)cc1	25066505	DOHFYTUSNGVVGG-UHFFFAOYSA-N	446.473	3.665	30	40	IHEB	
N#Cc1c(-c2ccc(-c3ccc(-n4cnnn4)cc3)o2)c(C#N)c2nc3ccccc3n2c1N	59639099	HMGBAPZFKIFEPS-UHFFFAOYSA-N	443.430	3.716	30	40	IHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)s1	102737824	OLVFSKWHDRCTIS-SELCWUDQSA-N	440.500	3.608	30	40	IHEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Cl)c1	102742121	QBANIRQJERJLRF-YDJIHCHBSA-N	436.899	3.707	30	40	IHEB	
CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225670254	SNHRSQWILNUXIV-VIZSFHNOSA-N	429.538	3.651	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1F	4786591	JTSBLZCBSZDXSN-WHIIXXIBSA-N	441.499	3.925	30	40	IHEB	
CCOC(=O)C1=C(C)N(/N=C/c2ccc(OC)cc2)C(=S)N[C@H]1c1ccc(OC)cc1	12699554	SUOZNSOKYLEIIB-GQBLCDNYSA-N	439.537	3.806	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1Cl	17162852	MIZXZILJOHNRCK-FQEVSTJZSA-N	428.916	3.879	30	40	IHEB	
CCOC(=O)c1ccc(S(=O)(=O)Oc2ccc(C#N)cc2Cl)c(Br)c1	32770702	OJXUOHTWHUGMQC-UHFFFAOYSA-N	444.690	3.919	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@@H](CO)c2cccc(F)c2)n(-c2cccc(F)c2)c1C	58305105	YHCDSAJATZBIKS-QFIPXVFZSA-N	438.478	3.848	30	40	IHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)c1	100553719	QTJFLUOEJMVMBX-QSSJUCFISA-N	430.460	3.510	30	40	IHEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl	408595070	SZQAVJXIXZQZIE-UHFFFAOYSA-N	448.850	3.841	30	40	IHEB	
CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)O)c(OC)c2)C2=C1CCCC2=O	409073945	OIHDUPADYICBLG-UHFFFAOYSA-N	425.481	3.592	30	40	IHEB	
N#Cc1cccnc1N1C[C@H]2CN(c3nc4ccc(Br)cc4s3)C[C@H]2C1	2086868795	KTFDBKQOSISTGM-OKILXGFUSA-N	426.343	3.898	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	8740881	WLGAIXSYDUDLJC-IBGZPJMESA-N	435.392	3.683	30	40	IHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9177482	MJCLKYXWVGEFHZ-MRJHHRETSA-N	440.927	3.888	30	40	IHEB	
C=CCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nc2cc(Cl)ccc2c1=O	9439429	OTLXYTOKRQVZNG-UHFFFAOYSA-N	449.923	3.762	30	40	IHEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2C(F)(F)F)NC1=O)Nc1cccc([N+](=O)[O-])c1	12528674	FWLFINZLLXAXEJ-AWEZNQCLSA-N	438.387	3.862	30	40	IHEB	
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(C#N)cc2)NC(=O)N1c1ccc(C)cc1C	14093522	SWTVWYYAHKWWDM-QHCPKHFHSA-N	430.508	3.579	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2c(NC3CCCCC3)nc3ccccn3c2=O)SC1=S	16733565	RHEXXOJNRICIIB-SSZFMOIBSA-N	426.567	3.826	30	40	IHEB	
N#C[C@H](C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ncc(C(F)(F)F)cc1Cl	59369227	IGQDRKNHBCKABB-NSHDSACASA-N	436.737	3.733	30	40	IHEB	
Cc1c(C#N)c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)n(-c2ccccc2)c1C	102663434	DUZLAESWXVDDQL-JKRLWXMKSA-N	447.535	3.779	30	40	IHEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1	102737760	YJLJQEVEJRETIX-LFVOPCPISA-N	441.484	3.604	30	40	IHEB	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	222322918	SNWXRRXECORCIY-FAIPYKFCSA-N	437.839	3.895	30	40	IHEB	
CCOc1cc(/C=N/n2cnc3ccccc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1	409200301	HPWKZJSPOXRYQA-BRJLIKDPSA-N	431.408	3.773	30	40	IHEB	
Cn1nccc1N(C(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)cn1	1857793353	YESDLOVPIJXJKR-UHFFFAOYSA-N	434.733	3.841	30	40	IHEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)c1	8818450	YCODLEAXTWDJFV-MZJWZYIUSA-N	430.512	3.833	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2cc(Cl)ccc2c1=O	9120563	MJJGCDDKUXKKQY-UHFFFAOYSA-N	441.896	3.542	30	40	IHEB	
CC1(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1nc(C#N)c(C#N)nc12	9187068	KHIUKANLVXRDOT-RNODOKPDSA-N	427.386	3.912	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c1	20149956	MMHMUQNCWURWRA-FQEVSTJZSA-N	428.916	3.879	30	40	IHEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)cc1	22776221	OCUHZGAIPMNIAJ-UHFFFAOYSA-N	431.584	3.695	30	40	IHEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)O	33552670	IKVZTCRBSFISFJ-OCKHKDLRSA-N	438.234	3.665	30	40	IHEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(O)c3)ccc2O1	102541597	QOWBBKLGJYYQST-BGJULJLKSA-N	442.471	3.733	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nnc(SC)s2)c1	102575947	HWEKCCPRFIEBFX-UYTDBDHRSA-N	439.518	3.895	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCCN(C)C)c1	102752270	IXHZBAVCVOEAMV-MOBKVPTQSA-N	433.508	3.550	30	40	IHEB	
CCOc1ccc(NC(=O)COC(=O)CO/N=C2\c3ccccc3[C@H]3C=CC=C[C@@H]23)cc1	138015713	FDLKESGTDGEYTL-WBNKEIAZSA-N	432.476	3.827	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1Cl	409211640	MJASUHCCHBGOQM-AQTBWJFISA-N	432.929	3.791	30	40	IHEB	
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(C)c(C)c2c1=O	641590	XXPIASHQTYAOBI-UHFFFAOYSA-N	425.579	3.938	30	40	IHEB	
CCc1ccc(S(=O)(=O)N=C2C=CC(=NS(=O)(=O)c3ccc(CC)cc3)C=C2)cc1	2262763	XPDFZTDXHNGYNG-UHFFFAOYSA-N	442.562	3.897	30	40	IHEB	
C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)N1CCc2ccccc21	9263718	LMVTYMUFJRHKEE-UHFFFAOYSA-N	447.564	3.635	30	40	IHEB	
C=CCN(C(=O)CN1CCN(c2ccccc2O)CC1)c1nc(-c2ccccc2)cs1	12990569	PSWDUXFCLXESHC-UHFFFAOYSA-N	434.565	3.857	30	40	IHEB	
O=C1CCCC2=C1[C@H](c1ccc(C(=O)O)cc1)n1nc(SCc3ccccn3)nc1N2	18198646	DJDZXZSQZNRATK-IBGZPJMESA-N	433.493	3.686	30	40	IHEB	
C=CCn1c(SCCOc2ccc(Cl)cc2Cl)nnc1[C@@H]1CCS(=O)(=O)C1	21999355	XGDJRZPUYUNCIG-GFCCVEGCSA-N	448.397	3.844	30	40	IHEB	
CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C#N)cc1	72300867	PBQLMSMWXLNFFI-UHFFFAOYSA-N	441.553	3.798	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1	102526675	XABSQUYFWSYMDB-LFVOPCPISA-N	431.872	3.512	30	40	IHEB	
CCOc1cc(/C=N\Nc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccccc1OC	409010701	DCLLGZPGLXTXSU-QFEZKATASA-N	449.511	3.964	30	40	IHEB	
COc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC#N	409326444	BUOZPOSYMAKVJS-NVMNQCDNSA-N	426.475	3.732	30	40	IHEB	
CC[C@@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC	409402519	FOQFJMHJGRZWAO-VQOQZMAISA-N	447.329	3.776	30	40	IHEB	
C[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1N)C(=O)Nc1cccc(C#N)c1	9499116	RLQDXGYVYISRPG-JTQLQIEISA-N	433.324	3.957	30	40	IHEB	
N#Cc1ccc(Cl)cc1NC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1	12974567	YQTFIGAPMCHBJA-UHFFFAOYSA-N	437.853	3.776	30	40	IHEB	
N#CCc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	22387406	NVENTMWIFSEUQY-UHFFFAOYSA-N	441.459	3.865	30	40	IHEB	
CCOc1cc(/C=N\Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)ccc1O	31903805	SQRWIUAHQYWYRP-MTJSOVHGSA-N	446.554	3.611	30	40	IHEB	
Cc1ccc(S(=O)(=O)N/N=C2\C(=O)c3c(C)nn(-c4ccccc4)c3CC2(C)C)cc1	101463281	ZFWSQEYWSDOVAM-ZNTNEXAZSA-N	436.537	3.589	30	40	IHEB	
COCCN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N/c1ccccc1	101649314	JJPTZNBDQKJBEI-WIQPNEMMSA-N	429.454	3.559	30	40	IHEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)ccc1O	104066934	HEVDTGCZBVVNNV-GHNGSUTGSA-N	437.477	3.577	30	40	IHEB	
CC1([C@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32/C=N/O)OCCO6)OCCO1	118918199	OQYPQCQNRCWUEG-NWDQKXNPSA-N	449.588	3.562	30	40	IHEB	
C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	224813773	UWXCAYSGKBEEGK-UHFFFAOYSA-N	425.890	3.525	30	40	IHEB	
COc1c(OC(C)=O)ccc(/C=C2\SC(=Nc3ccccc3C)NC2=O)c1[N+](=O)[O-]	408720659	BLFKZSALLZLQMN-YBEGLDIGSA-N	427.438	3.729	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Cl	409100145	SSJSPFXSEIAMMA-RIYZIHGNSA-N	428.293	3.993	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)cc1OC	8926687	AWBBHKPBMKKUQV-FQEVSTJZSA-N	445.899	3.972	30	40	IHEB	
O=C1CCCC2=C1[C@H](c1ccccc1F)CC(=O)N2Nc1cc(=O)[nH]nc1-c1ccccc1	12376904	JBBLDGPIXLOZRU-KRWDZBQOSA-N	444.466	3.926	30	40	IHEB	
C=CCN(C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1nc2ccccc2s1	32772694	TVMVEOYPCFWFAH-WNSKOXEYSA-N	440.569	3.952	30	40	IHEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCCCN(C(=O)OC(C)(C)C)C1CC1	32927034	UOCCLDDSUFNDDU-INIZCTEOSA-N	439.516	3.611	30	40	IHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(F)cc1	34837780	UFLVEYZAODJNDC-UHFFFAOYSA-N	428.489	3.922	30	40	IHEB	
COc1ccc(Nc2oc(-c3cc(S(=O)(=O)N4CCCC4)c(C)o3)nc2C#N)cc1	40284500	PFGLFFCPGOAZCU-UHFFFAOYSA-N	428.470	3.651	30	40	IHEB	
O=C(NCCC[C@H]1NC(=O)/C(=C(O)\C=C/C=C\c2ccccc2)C1=O)OCc1ccccc1	104242751	OHBXOPWDEWQHDF-KLZKNSJSSA-N	446.503	3.842	30	40	IHEB	
COc1cc(/C=C2/SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)OC(C)C	408604579	VLZOFRCKPWGTET-XDHOZWIPSA-N	426.494	3.917	30	40	IHEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OC(C)(C)C	409405190	NCWSGKIXUBLANM-MWDDYTRKSA-N	447.329	3.776	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O	1531238330	DSZGLHWBBGKZID-WSDLNYQXSA-N	429.318	3.765	30	40	IHEB	
CCCCNC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12	2249598	KFQJMHJDNNFXKU-MZJWZYIUSA-N	446.511	3.596	30	40	IHEB	
CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2259635	NEARVXUFLXYVLU-HXUWFJFHSA-N	447.514	3.902	30	40	IHEB	
COc1ccc(/N=C(\C)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(Br)cc2)cc1	4295097	RGNGHTDLZGVFBA-QMFLXTPQSA-N	445.313	3.938	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1	9075931	QGRNORCOXDGMIS-LJQANCHMSA-N	449.375	3.875	30	40	IHEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O	9323445	QYSSBCZUUYLDHL-LICLKQGHSA-N	442.855	3.705	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C	33834314	PBXIKDOGPGSDNF-HLBGSYOWSA-N	425.525	3.950	30	40	IHEB	
C=CCOc1nc(SCC=C)nc2c1[C@H](c1ccccc1)C(C(=O)OCC)=C(N)O2	67257837	JMESPMNATCXIOT-OAHLLOKOSA-N	425.510	3.577	30	40	IHEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302376	MUEVMJYSRMGBDE-ZOSYWJFYSA-N	446.569	3.793	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	101303038	BHCQQVDKQAPDFH-LNQCCUSDSA-N	441.018	3.907	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccncc2)cc1F	102748831	PVNNISWCEVUTRB-GHNGSUTGSA-N	439.468	3.929	30	40	IHEB	
CCCCn1/c(=N\C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102757480	MPTSMCDJLGMJJS-HFTWOUSFSA-N	429.455	3.510	30	40	IHEB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C#N)cc3)C2=O)cc1Cl	108907446	BXZROXNGSVTJTR-CAOOACKPSA-N	427.869	3.895	30	40	IHEB	
C=CCn1cc(CN2CCC[C@](C[C@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)O)C2)c(C)n1	245227806	VUYUDIDMLKQTLW-ZJSXRUAMSA-N	440.519	3.767	30	40	IHEB	
COCCCN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1	408939770	UICBBRKSTFMKNH-WJACMBERSA-N	443.481	3.950	30	40	IHEB	
CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CCN(c2ccccc2)CC1	12524532	AXRZUVMWWBSWPO-FCDQGJHFSA-N	431.334	3.560	30	40	IHEB	
COc1ccc(-c2nc(C)c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)s2)cc1	12985452	VGWATBGEPJTCCU-UHFFFAOYSA-N	432.549	3.957	30	40	IHEB	
CC1=NN(c2ncc(-c3cccc([N+](=O)[O-])c3)s2)C(=O)/C1=N\Nc1ccc(N(C)C)cc1	13942495	MRNOEGFSEXQRDX-CLCOLTQESA-N	449.496	3.975	30	40	IHEB	
Cc1cc(NC(=O)[C@H](c2ccccc2)N2CCCN(Cc3ccc(C#N)cc3)CC2)no1	21406487	GHQCYFMYBMMTRO-DEOSSOPVSA-N	429.524	3.742	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)N2CCCCCC2)nnc1[C@@H]1COc2ccccc2O1	21603085	PBCICYHUOGECBU-LPHOPBHVSA-N	428.558	3.860	30	40	IHEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3cncc(Br)c3)c2C#N)C1	25389892	CILRKNLHITXHHI-JTQLQIEISA-N	434.315	3.698	30	40	IHEB	
C#CCOc1ccc(CCNC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1	72278478	PHQLMNMLMAJEIJ-UHFFFAOYSA-N	447.457	3.918	30	40	IHEB	
CSc1[nH]c(=O)c(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1C#N	95948615	WMEGWPCFBLBVQX-UHFFFAOYSA-N	441.516	3.751	30	40	IHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)c1	101313305	NKYWJRVVLLUPOK-AYWGPLOBSA-N	434.536	3.933	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1	102515751	NFRIOPYFNDGANS-JBCNATCCSA-N	426.488	3.598	30	40	IHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2)s1	102583524	LTMRDIPFPMGEOS-GHZOWXKBSA-N	433.489	3.796	30	40	IHEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1	102737757	YJLJQEVEJRETIX-WOOAAIBNSA-N	441.484	3.604	30	40	IHEB	
C=CCn1c(SC[C@H](O)COCc2ccc3c(c2)OCO3)nnc1-c1ccc(F)cc1	24096165	BXYCFAIBTDKBLM-GOSISDBHSA-N	443.500	3.669	30	40	IHEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCCCN(C(=O)OC(C)(C)C)C1CC1	32927036	UOCCLDDSUFNDDU-MRXNPFEDSA-N	439.516	3.611	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1	33936447	XVEGRUSQXQAACN-LWLIDHTLSA-N	431.916	3.906	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	101303100	DBLBXGQHUZWWIB-FZVFMAQTSA-N	448.997	3.570	30	40	IHEB	
C=CCN(c1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1)S(C)(=O)=O	218392214	FUBBBYPOOGNTFO-HXUWFJFHSA-N	444.553	3.679	30	40	IHEB	
C=CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC	409149163	YJLVZCVKOZXZFD-QGZVFWFLSA-N	433.888	3.768	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1OC)OCO2	409322204	JHCNCSSWNCHWPP-UHFFFAOYSA-N	444.285	3.731	30	40	IHEB	
CCN1C(C(=O)c2ccccc2)=C(NC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O	1410059	OYNGJKXXPGPSCB-UHFFFAOYSA-N	446.528	3.621	30	40	IHEB	
N#CC(C#N)=c1s/c(=C\c2ccc(-c3ccccc3Cl)o2)c(=O)n1-c1ccccc1	2647986	VKECNRRNYFIWIT-MTJSOVHGSA-N	429.888	3.839	30	40	IHEB	
CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)nc1C	3201692	LANTWTDYHSIABX-UHFFFAOYSA-N	426.523	3.710	30	40	IHEB	
CCN(CCO)c1ccc(N/C=C2\C(=O)C(C)(C)Oc3ccc4ccc(=O)oc4c32)cc1	4109214	SACITRWNRUMLMN-CYVLTUHYSA-N	434.492	3.805	30	40	IHEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5cc(C)ccn5)c4ncn3n2)cc1	9344190	ORCZFMWJMPOGMJ-KKMKTNMSSA-N	441.495	3.948	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	9350101	UAUVWDZQOUFCER-FQEVSTJZSA-N	440.452	3.607	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1	10315194	YXHOGXJICPPDKX-UHFFFAOYSA-N	449.532	3.964	30	40	IHEB	
Cc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1	33365386	WMMHVAPAZLFBOI-BYNJWEBRSA-N	449.470	3.520	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc(Br)c1	102535261	NBRJDJPKLPSVCM-SELCWUDQSA-N	430.298	3.907	30	40	IHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)s1	102932596	DYHSHCNEQQRDRU-HVESIFNPSA-N	433.961	3.787	30	40	IHEB	
C=C(C)C(=O)OCCOC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F	219714429	XDZOGWDMXRMQJI-UHFFFAOYSA-N	446.184	3.841	30	40	IHEB	
Fc1ccc(-c2cnc(Nc3cc(C[C@H]4COCCN(C[C@@H]5CO5)C4)ccn3)s2)cc1	2037849894	FANIOBBKIUFGON-YLJYHZDGSA-N	440.544	3.978	30	40	IHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	864446	SDYAYMNXLHAUMU-XMSQKQJNSA-N	437.492	3.770	30	40	IHEB	
COc1cc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC	1306791	HNBNROMVFQBREH-CVKSISIWSA-N	445.475	3.884	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc(O)c(OC)c1	4541052	DKMYMACOUWJXBC-NRFANRHFSA-N	425.481	3.632	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1	6406269	TUINWTOBLHQODV-AVRDEDQJSA-N	437.492	3.770	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1	9358250	YCTYJIHLQZCFOL-HXUWFJFHSA-N	443.883	3.726	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1	12421040	RNMAORMPMYIIPD-UHFFFAOYSA-N	428.489	3.995	30	40	IHEB	
CCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OC(F)F)cc1)C1=C(CCCC1=O)N2	13145580	ODOFIYSORJTUBL-INIZCTEOSA-N	431.439	3.503	30	40	IHEB	
COc1ccc(-c2nnc(S/C(=N/Nc3ccc([N+](=O)[O-])cc3)C(C)=O)n2C)cc1	13810523	QUZKDNUHYFILKO-RELWKKBWSA-N	426.458	3.506	30	40	IHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccnn1Cc1ccc(Cl)cc1Cl	14673322	MTWKRDVIIZBGGF-UHFFFAOYSA-N	444.322	3.986	30	40	IHEB	
N#Cc1ccccc1Cn1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21	100237226	FUUZDTUHIRWHNX-VEKQKQJZSA-N	446.510	3.948	30	40	IHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102514234	PLEVEPWFKMBMJS-HOGKFDNTSA-N	440.515	3.988	30	40	IHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1	102857072	NOPWXWQQHVHHIB-MRJHHRETSA-N	425.481	3.934	30	40	IHEB	
C=CCn1c(C)c(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c2ccccc21	409024103	VJLLBEUYURWAHJ-KGENOOAVSA-N	428.492	3.976	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1	409160671	HQRQFOMFRLWUND-XCFNILFGSA-N	431.448	3.705	30	40	IHEB	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1[N+](=O)[O-]	849884	LUPOOKUWAUCKSU-QQNJPBSNSA-N	438.439	3.653	30	40	IHEB	
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c1	5919242	SGIKUHGOBFGRLN-OAQYLSRUSA-N	435.480	3.934	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1	8838270	AIOHIPNDVWBDPJ-QFIPXVFZSA-N	447.491	3.569	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2	9313394	UESRJSOMTMLJAA-QFIPXVFZSA-N	446.434	3.770	30	40	IHEB	
COc1cccc(-n2c(SCC(=O)Nc3ccccc3C#N)nc3ccccc3c2=O)c1	9396705	PNRKSBUCHAKULH-UHFFFAOYSA-N	442.500	3.997	30	40	IHEB	
C=CCN1C(=O)N[C@H](c2ccc(C(=O)OC)cc2)C(C(=O)Nc2ccccc2OC)=C1C	9495254	INBQSOLLROOTBP-OAQYLSRUSA-N	435.480	3.647	30	40	IHEB	
COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2ccc(C)cc2)=C(C(C)=O)S3)cc1	9737539	SQXYKOVIUMRIGH-UHFFFAOYSA-N	434.521	3.734	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cc(C)c(C(=O)OCC)s2)nc2ccccc2c1=O	10520321	RZAXQPLLRBTDPV-UHFFFAOYSA-N	443.550	3.860	30	40	IHEB	
N#C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(F)cc1	14228273	NOAQYLFERKUBAM-NRFANRHFSA-N	435.480	3.572	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CN(C(=O)c2ccccn2)CCO1	19015992	KTVONBLZWHUNSY-HHHXNRCGSA-N	441.531	3.505	30	40	IHEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101309932	QBYQUIDVRSIYTO-VDIKGSQVSA-N	448.997	3.801	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1	102806347	BWPIHWLOMVIHSZ-GROYHEBESA-N	425.441	3.621	30	40	IHEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C(C(=O)OC)=C1C	408875933	HXJJVVVBAXOFDO-JCMHNJIXSA-N	446.503	3.871	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OC	1531263537	WPPIRAXUUNWISZ-SRZZPIQSSA-N	445.273	3.911	30	40	IHEB	
C[C@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC1(C#N)CCCCC1	8630061	NBYLHKITMZUSLG-ZDUSSCGKSA-N	447.944	3.559	30	40	IHEB	
C=CCn1c(COc2ccccc2C)nnc1S[C@H](C)C(=O)Nc1nnc(C)s1	9304057	JFGJKMQYZHXMNH-CYBMUJFWSA-N	430.559	3.631	30	40	IHEB	
Cc1ccc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCCC1	12607578	FXKYEEPLTNTUFZ-SFHVURJKSA-N	440.569	3.871	30	40	IHEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5nccs5)c4ncn3n2)cc1	13624356	AKGVCFBYCCAILY-YSURURNPSA-N	433.497	3.701	30	40	IHEB	
CC[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	16779358	TUOWSGPPKHIBNL-HXUWFJFHSA-N	443.594	3.556	30	40	IHEB	
C=CCN1CCN(C(=O)c2nccn2C)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O	19237447	YMSFNMUVNZJROU-HSZRJFAPSA-N	442.563	3.725	30	40	IHEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639451	PSJMAIPHQSPGFX-ZLLPPBQPSA-N	440.896	3.616	30	40	IHEB	
N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1N1CCOCC1	33324460	OUNQOGQGXQJERU-UHFFFAOYSA-N	430.258	3.984	30	40	IHEB	
COc1ccc(/C(C)=N/NC(=S)SCN2C(=O)[C@@H]3CC[C@@](C)(C2=O)C3(C)C)cc1	103749496	NRWGKQKXGQEXAQ-DNYKIMLLSA-N	433.599	3.796	30	40	IHEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1	218666975	SOOOTMFQUHOIDG-LVCYWYKZSA-N	435.929	3.742	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C)c1C	409346705	LCUGVEVPDWUUQP-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
CC(C)OCc1c(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)oc2ccccc12	3326309	SYVXHTLNCFMHAM-UHFFFAOYSA-N	431.448	3.948	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)cc1OC	6784144	FWFHVRROXUHREZ-OAQYLSRUSA-N	425.481	3.709	30	40	IHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	9263300	MILYLSYTIBKJDU-UHFFFAOYSA-N	438.509	3.523	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccccc1	9333922	HRWSNJWMNKPYHS-COUQNMRISA-N	446.551	3.796	30	40	IHEB	
Cc1c(NC(=S)N/N=C/c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C	13635993	KFBJYWNXLRBSEV-CIAFOILYSA-N	444.358	3.567	30	40	IHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC	20264566	XVENGLWISXVCEO-HXUWFJFHSA-N	444.553	3.685	30	40	IHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32506426	JLOBUYMFRCKBEO-NUQINZOXSA-N	434.505	3.743	30	40	IHEB	
CCOCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N/c1ccccc1	101695096	DCWIUUIWHBBNHP-BRNMAAFJSA-N	440.521	3.879	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccco2)nc1C	102874070	JSLREFXXMRKAOK-IDTYTIONSA-N	442.424	3.597	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C	107626242	YXRPXFHXPFXABE-APWZRJJASA-N	430.574	3.839	30	40	IHEB	
COc1cc(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c1OC	408911399	NEHGFHLYZCKXAA-MFOYZWKCSA-N	427.198	3.663	30	40	IHEB	
C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O	409039656	CVCSOAUCYXTADV-OQLLNIDSSA-N	433.222	3.811	30	40	IHEB	
CC(C)C[C@H](NC(=O)Nc1cccc(C#Cc2ccccn2)c1)c1nc(-c2nc[nH]n2)no1	543876555	SNIYPDGMMNFASC-IBGZPJMESA-N	442.483	3.558	30	40	IHEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccs2)cc(OC)c1OC	13122113	IUBOYJSCBYLWRE-ODXCJYRJSA-N	438.509	3.781	30	40	IHEB	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O	18205253	RIVAVPDCQPTJEE-HXUWFJFHSA-N	444.915	3.584	30	40	IHEB	
NS(=O)(=O)c1ccc(N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)c([N+](=O)[O-])c1	33683098	JMCRMKUEVSOQKV-AXVPLRHPSA-N	438.465	3.582	30	40	IHEB	
CCCCCCCCCCn1c(N/N=C/c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	97944164	MWLRRQAQRWUVIV-LFVJCYFKSA-N	440.548	3.716	30	40	IHEB	biogenic
CC1=NOC(=O)/C1=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(Br)c1	408934426	AOZOYJZDEAGJGE-OQLLNIDSSA-N	436.283	3.841	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)cc(OC)c1OC	409124806	LUXRTAZKMXNHDJ-LDADJPATSA-N	436.533	3.880	30	40	IHEB	
CCCCCCCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	1849201	QIQRGKDSTKHGRE-UHFFFAOYSA-N	439.604	3.816	30	40	IHEB	
O=C(O)COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1	8695537	FUXGAHAOWIPWGO-BUVRLJJBSA-N	447.499	3.515	30	40	IHEB	
COc1cc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)ccc1O	13080567	VHNIPJLMLBJSJQ-JCQPUDPBSA-N	433.508	3.957	30	40	IHEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(N(CC)CC)cc4)c(=O)n3n2)cc1	16736474	IPYXOWZEXUBPAM-PGMHBOJBSA-N	432.549	3.777	30	40	IHEB	
COc1ccc(CNC(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)cc1OC	19561230	TUKGDWKBBQECLB-UHFFFAOYSA-N	438.487	3.614	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)s1	21585630	RRLCRPNJIPQGCK-UHFFFAOYSA-N	438.581	3.931	30	40	IHEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(Br)c2)cc1	22458786	SCPPVTHBCJMWSF-UHFFFAOYSA-N	426.332	3.843	30	40	IHEB	
COc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1cccc(N2C(=O)CCC2=O)c1	24750519	ORSOPAYOYKBHCN-VHXPQNKSSA-N	437.521	3.924	30	40	IHEB	
N#Cc1c(COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cn2ccccc12	32898773	YVGWNDVRZWNDHX-UHFFFAOYSA-N	443.912	3.606	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	102535647	QHQKHTXYZWHJEZ-SADKCHQCSA-N	437.496	3.667	30	40	IHEB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccc(C#N)c1	2622267	MEZCLFHSWUEGLY-UHFFFAOYSA-N	433.489	3.571	30	40	IHEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCO)cc1OC	11915301	QOZLQNZONGKHJA-JOCHJYFZSA-N	435.476	3.602	30	40	IHEB	
CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(O)c(OCC)c1	14001422	CGTVJOKKYIVLBO-OAQYLSRUSA-N	441.480	3.796	30	40	IHEB	
COc1cc([N+](=O)[O-])cc(/C=N/CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O	19849699	ITJSQDIMPBUCBB-ZVBGSRNCSA-N	428.323	3.767	30	40	IHEB	
Cc1cc(C)cc(C/N=C2/NC(=O)/C(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)S2)c1	59533865	XMGSOIOOXMMEIR-APSNUPSMSA-N	428.426	3.586	30	40	IHEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)Cc2nn(CC(C)C)c(=O)c3ccccc23)n1	95477231	VEBBIECXEMQZFJ-UHFFFAOYSA-N	432.484	3.677	30	40	IHEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2ccccn2)cc1	102797692	ZVFGEYDMNBGGNG-YDJIHCHBSA-N	432.407	3.634	30	40	IHEB	
C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	220194691	JJUXXJGSDQCAGQ-ZDUSSCGKSA-N	425.432	3.565	30	40	IHEB	
CN1C(=O)/C(=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)O)c1	409059044	ONCLNKGHOBTQMD-CZZIWQEQSA-N	426.454	3.593	30	40	IHEB	
C=CCOc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409409792	XBSVUKABBOBHPP-KUDNYVPYSA-N	435.705	3.808	30	40	IHEB	
CNC(=O)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(OC)cc2)S1	6878866	RGLHXASVYDVSMJ-GOTYSUTNSA-N	431.945	3.659	30	40	IHEB	
C[C@H](CCc1ccccc1)NC(=O)c1ccc(CNS(=O)(=O)c2ccccc2C#N)cc1	8987528	RULOXAHHXPWXPT-LJQANCHMSA-N	447.560	3.788	30	40	IHEB	
COc1ccccc1N1CCN(C(=O)CSc2nc3cc(C)ccc3cc2C#N)CC1	13503482	BFXHMLFMGHGMTI-UHFFFAOYSA-N	432.549	3.864	30	40	IHEB	
CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccn2)c2ccccc2S1(=O)=O	13628188	LSEXTXXIEFCWPV-UHFFFAOYSA-N	434.473	3.514	30	40	IHEB	
N#Cc1ccc(-c2cnc(-c3sc(N4CCOCC4)nc3N3CCOCC3)s2)s1	16430756	YFHQSZWJMUJKJO-UHFFFAOYSA-N	445.595	3.540	30	40	IHEB	
CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1	17316790	YPQSLXIDUBLOER-HNNXBMFYSA-N	426.498	3.991	30	40	IHEB	
CCOC(=O)CSc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(C)cc1	32828818	LXMNMFFJLOAXPR-GOSISDBHSA-N	441.534	3.632	30	40	IHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC	408805296	FXGJKTLANDPHHV-GZTJUZNOSA-N	426.856	3.970	30	40	IHEB	
C#CCOc1c(Br)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1Br	408929629	LWAZVPPXMDHDOY-NOMCZCQPSA-N	444.148	3.756	30	40	IHEB	
N#Cc1ccccc1N1CCN(CC(=O)N2CCc3sccc3[C@@H]2c2ccccc2)CC1	507280331	CPWDPENADLEKIJ-SANMLTNESA-N	442.588	3.916	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1OC)OCO2	1531317454	JHCNCSSWNCHWPP-LSHDLFTRSA-N	444.285	3.731	30	40	IHEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1	10579726	DZXCKHZMAVALGM-UHFFFAOYSA-N	442.566	3.613	30	40	IHEB	
Cc1[nH]c2ccccc2c1/C=N/n1c(-c2ccc(O)c(C(N)=O)c2)cs/c1=N\C1CC1	13095986	JQWGKFJFSAVMCK-ZVUUMBOMSA-N	431.521	3.756	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)c(Br)c1	19804874	GEAXELSUXLTGEK-KRWDZBQOSA-N	426.266	3.896	30	40	IHEB	
COc1cc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)ccc1OCc1csc(C)n1	23087951	HRTWXLXGZMUBSA-SSDVNMTOSA-N	445.566	3.968	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F	26532704	LJMMCNLVYPHAKP-FQEVSTJZSA-N	441.459	3.572	30	40	IHEB	
COc1cc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc34)CC2)cc(OC)c1OC	38654409	DSVSKTBLAUHLHO-UHFFFAOYSA-N	446.507	3.987	30	40	IHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOC)cc1	102498098	JWKULSPUMKXKLT-NHFXJNLRSA-N	427.884	3.973	30	40	IHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1	102516674	KXUGDTGTXVEIHZ-NXLSWJSLSA-N	448.563	3.872	30	40	IHEB	
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)c2ccncc2)CC1	257259356	KXYKABUVKSOYCX-UHFFFAOYSA-N	440.547	3.911	30	40	IHEB	
O=C(O)COc1ccccc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1	1300375	RBNPBCKKOTUXGL-WPWMEQJKSA-N	427.504	3.872	30	40	IHEB	
COc1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c(OC)c1	2294512	DVUDYEFPWTZHTG-CYBMUJFWSA-N	427.219	3.837	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1OC	8837052	YOUUUBGPDBHMBH-FQEVSTJZSA-N	429.469	3.610	30	40	IHEB	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	9036206	IBSHIRMRZBWCHY-QQNJPBSNSA-N	438.439	3.653	30	40	IHEB	
C=CCN1C(=O)N=C(O)/C(=C2\C[C@H](c3ccc(OCC)cc3)N(c3ccccc3)N2)C1=O	9486894	ZDTKBKANLHCMIK-GOBJLOIFSA-N	432.480	3.900	30	40	IHEB	
CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(OCC)cc4)nc3C#N)CC2)cc1	12418419	GTKOWRYWWVTICJ-UHFFFAOYSA-N	446.507	3.973	30	40	IHEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2ccc(F)cc2)cc1OC	16839822	WDSCKWCDNXPTFD-OAQYLSRUSA-N	425.456	3.760	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OC(C)C)cc1	20219458	PPSHPMWVJYMYMU-OAQYLSRUSA-N	426.513	3.987	30	40	IHEB	
CCCCc1nc(N2CCN(CCN3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	95478876	VDLLAGXIHUCHTN-UHFFFAOYSA-N	439.648	3.755	30	40	IHEB	
N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	102758750	WJEDZALXCNGPBU-BHDDXSALSA-N	440.415	3.518	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1	102886603	FBJUASGXJXIHBF-AYWGPLOBSA-N	444.487	3.729	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1	102896016	XUMUOHQRHSKIIH-MOBKVPTQSA-N	438.524	3.554	30	40	IHEB	
Cc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)c1	408744152	YYWJDMSDAIGNPX-LKKXKRCMSA-N	430.327	3.832	30	40	IHEB	
C#CCOc1c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)cc1OC	408820852	ZRJBURRZQGCTNS-VXLYETTFSA-N	449.217	3.732	30	40	IHEB	
O=C(COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1)Nc1cccc([N+](=O)[O-])c1	8989902	VODVXKQXYMGADN-LPYMAVHISA-N	435.396	3.967	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	9243424	DHBBNIDFLADKAI-HXUWFJFHSA-N	431.404	3.781	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1	9262765	YJMJZVKFOLFVRM-UHFFFAOYSA-N	435.509	3.581	30	40	IHEB	
C=CCn1c(SCC(=O)NC2CCCCCC2)nnc1[C@H]1COc2ccccc2O1	9644290	MITVWAGKIQIGME-LJQANCHMSA-N	428.558	3.908	30	40	IHEB	
COC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3Cl)C(=O)N2C)cc1	9846458	SSXVSABDFLSFIY-BLRPHQBRSA-N	431.901	3.717	30	40	IHEB	
C#CCOc1ccccc1CN1CCN(c2c(F)cccc2[C@H](O)c2ccccn2)CC1	19014306	YORQKTWEXPQPMB-SANMLTNESA-N	431.511	3.637	30	40	IHEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc3oc4ccccc4c3cc2O)CC1	25763971	GNQHLZFUBOCMTK-UHFFFAOYSA-N	447.516	3.670	30	40	IHEB	
CCO[C@@]1(C)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@@]32C)O1	118915819	KPMVTEIRVTYPFF-TTYLRQRSSA-N	428.525	3.538	30	40	IHEB	
CO[C@@H]1CC[C@H]2OCCN(C(=O)C3(C)CCN(c4ccc(Cl)cc4C#N)CC3)[C@H]2C1	517428637	QARFWDKXQXBTOB-HLAWJBBLSA-N	431.964	3.613	30	40	IHEB	
CC1(C)c2ccccc2N(CC(=O)NCC#N)[C@]12C=Cc1ccc(Br)cc1O2	2257337	GERMWBFUXVAZLZ-QFIPXVFZSA-N	438.325	3.989	30	40	IHEB	
COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1	2303383	FQBRQMLOGUDGRF-HXUWFJFHSA-N	429.524	3.942	30	40	IHEB	
COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COCC(F)(F)C(F)F	2789882	IRHZSCJSNMKRCP-RREIPUBJSA-N	428.358	3.812	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc12	9283609	TVWBAMNIUNSAHU-UHFFFAOYSA-N	433.537	3.886	30	40	IHEB	
C=CCOc1ccc(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)cc1	12802868	DXXNRJZCNZGVNK-FQEVSTJZSA-N	447.457	3.990	30	40	IHEB	
CCN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)C[C@H]1COc2ccccc2O1	13010365	UFLHDQVJOFMCTF-INIZCTEOSA-N	425.554	3.989	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(OC)c2)cc1	16805751	ZEDKKSUUBYVTRT-QFIPXVFZSA-N	437.492	3.875	30	40	IHEB	
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2csc(C)c2)C1	19571610	WJVKIFXMTMXNAS-SANMLTNESA-N	443.572	3.943	30	40	IHEB	
CCCCCCCCn1c(N/N=C(\C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C	100670877	DUERPBQCRSGWFP-WGOQTCKBSA-N	440.548	3.629	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1	102690884	QNYDQIPPSWHNMJ-MOBKVPTQSA-N	440.515	3.986	30	40	IHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O	102857352	KIKPCDZEPHDSJC-ZYNFKTDBSA-N	443.883	3.655	30	40	IHEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1	222708115	FKPMSTDDRRWTIS-UHFFFAOYSA-N	447.516	3.717	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N(CC)CC)C2=O)cc1OC	409212718	PWVRDFNNEDXSEQ-WJDWOHSUSA-N	438.933	3.818	30	40	IHEB	
Cc1nc(Nc2nc(C(=O)NCc3ccccc3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585293149	CVCRAOHFDRCNRX-SFHVURJKSA-N	447.568	3.618	30	40	IHEB	
COc1cc(OC)c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC	3320849	UMFRZVSFJQVTIZ-UHFFFAOYSA-N	444.509	3.710	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccccn1	8738380	WUGDGPNIUNCJID-HOGKFDNTSA-N	437.540	3.552	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc(OC)c(OC)c1	8951536	QXRQXHLJXPXXNU-QFIPXVFZSA-N	439.508	3.935	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1cc(OC)ccc1OC	9046868	OICFXBBJNSOVSI-YDJIHCHBSA-N	444.553	3.529	30	40	IHEB	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/Nc1ccc(S(N)(=O)=O)cc1	9783431	RYZAPASDVITFSC-LSHDLFTRSA-N	438.340	3.640	30	40	IHEB	
Cc1cc(C)cc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c1	12699413	XQZDVVXNGFQZAO-UHFFFAOYSA-N	429.542	3.572	30	40	IHEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	16741191	HQMZEGWDECJKAU-OEPKORKXSA-N	440.896	3.616	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1Cl	17145554	VLXGEFLSPPNMQZ-LJQANCHMSA-N	432.879	3.628	30	40	IHEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccc(Cl)c1Cl)c1c([nH]c(=O)[nH]c1=O)N2	18200338	BPVNKCUTJWIAMG-VFZGTOFNSA-N	444.274	3.921	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)cc1	20149741	MPUWYPHMMOJFSF-QHCPKHFHSA-N	444.535	3.629	30	40	IHEB	
N#Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1Cl	22414560	WLWKKHVKBXNPIK-AWEZNQCLSA-N	438.336	3.904	30	40	IHEB	
C[C@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2ccc3c(c2)OCO3)[nH]1	408977100	VATZBRPXRKWNIS-SQAVSUBZSA-N	449.490	3.730	30	40	IHEB	
Cc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1	409130415	HSQMFSHHGOPNBQ-UHFFFAOYSA-N	428.404	3.715	30	40	IHEB	
C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N2CCCC[C@H]2C)C1=O	409216557	JIPDDSLBKUCTKK-IIMQCXAKSA-N	432.929	3.789	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cn(Cc2ccc3c(c2)OCO3)c2ccccc12	409409411	VBWHWNFYNIEWBW-WDIJOQRFSA-N	439.471	3.559	30	40	IHEB	
CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	9065930	BJJQQYNADLBUMX-AUUYWEPGSA-N	429.494	3.610	30	40	IHEB	
COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)c1	12418753	VOAOOJDXEHXUDD-BJMVGYQFSA-N	432.455	3.827	30	40	IHEB	
CC1(C)C[C@H](NC(=O)c2ccc(C#N)cc2)[C@@]2(CCC(=O)NC3CC3)CC[C@](C)(O)C[C@@H]12	20464657	NNBBOEOOHNSJCU-KCXKOMAXSA-N	437.584	3.683	30	40	IHEB	biogenic,in-vitro
C[C@@H](Sc1nc(-c2ccco2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(Br)cc1	31773928	IHBXADGEIHCRDA-SNVBAGLBSA-N	445.298	3.783	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1	32768329	IIJTUKCEHLBALA-QGZVFWFLSA-N	425.916	3.747	30	40	IHEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	101478590	SKORQYACHXSUIW-GHNGSUTGSA-N	433.291	3.551	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C	102537754	BPUNXADZRYOOPS-YDJIHCHBSA-N	428.916	3.640	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1	102875854	MEZJMNZCOBSUIE-MOBKVPTQSA-N	429.476	3.887	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1Cl	102883336	YMPDCKSMBRXFDA-YDJIHCHBSA-N	443.931	3.507	30	40	IHEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc([C@@H](O)c2ccccc2)s1	207972789	GPTXACUPFWRSJD-IBGZPJMESA-N	425.897	3.610	30	40	IHEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccc(Br)cc1Cl	408534095	LGLHMBRNQIYCST-OUCVZQCGSA-N	438.709	3.688	30	40	IHEB	
O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1ccc2c(c1)OCO2	408751858	DBPCZJOGBHCPNK-GIDUJCDVSA-N	448.254	3.978	30	40	IHEB	
COc1ccc([C@H](C#N)C(=O)CCC(=O)[C@@H](C#N)c2ccc(OC)c(OC)c2)cc1OC	1613819	MMEZAUODSMZLKE-ROUUACIJSA-N	436.464	3.554	30	40	IHEB	
COc1cc(SC)ccc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	8883161	UZFQCMFMCAKZKF-UHFFFAOYSA-N	447.582	3.920	30	40	IHEB	
COc1ccc(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccco3)c3ccccc32)cc1OC	8919070	STSCHUQKNMNCNV-VSFTXHECSA-N	433.460	3.704	30	40	IHEB	
C=CCN1C(=O)N=C(O)/C(=C2\C[C@@H](c3ccc(OCC)cc3)N(c3ccccc3)N2)C1=O	16995587	ZDTKBKANLHCMIK-LCPUNJGISA-N	432.480	3.900	30	40	IHEB	
O=C(O)c1cccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)c1	18115151	WPNJRXRXHYBARM-HIXSDJFHSA-N	429.392	3.512	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(C)cc2)cc1OC	18198943	BKJLHNRCFCPSJY-AOMKIAJQSA-N	431.496	3.602	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC	33851330	DAIJOSSJNOMPFD-AJQWGZMRSA-N	441.524	3.650	30	40	IHEB	
CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)NC[C@H]3CCCO3)c12	409148228	YNWUDJPAHZIYOO-LJQANCHMSA-N	442.515	3.962	30	40	IHEB	
C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1	409330098	IOJDHJDRYPAGKB-MSOLQXFVSA-N	449.580	3.925	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1	1821430	ULBCQYFCCOPVMQ-ATVHPVEESA-N	441.490	3.706	30	40	IHEB	
C=CCn1c(SC[C@@H]2CN=C(c3ccccc3)O2)nnc1[C@@H]1COc2ccccc2O1	13008744	BAWCWTLNMWKCKE-PXNSSMCTSA-N	434.521	3.914	30	40	IHEB	
COc1ccc2c(/C=C3/C(=O)c4ccccc4S(=O)(=O)N3Cc3cccnc3)c[nH]c2c1	32046736	BQNGPHUVFQWNPO-JJFYIABZSA-N	445.500	4.000	30	40	IHEB	
C=C(C)COC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2OC)CC1	32860260	HDYWMBSROQZIOB-UHFFFAOYSA-N	429.538	3.537	30	40	IHEB	
CCc1cc2ccc(C)cc2nc1SCC(=O)N=C1C=CC(=[S@](=O)(O)N(C)C)C=C1	409415968	DZHCGUOUYODGHC-UHFFFAOYSA-N	443.594	3.698	30	40	IHEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(F)cc1	9096821	URDUBYKVPWDFCQ-LPYMAVHISA-N	444.444	3.989	30	40	IHEB	
COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccco2)C3)c(OC)c1OC	12321662	XGFQSSPXBYORQZ-ADLMAVQZSA-N	438.440	3.668	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	13570543	BRZIYNQIZLMQKJ-FQEVSTJZSA-N	449.419	3.991	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1OC	13845592	VPQVOPGEMSWFIS-UHFFFAOYSA-N	440.525	3.791	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccccc1	20461079	MNBBIDUDCJDHEL-QHCPKHFHSA-N	446.551	3.953	30	40	IHEB	
CCCOc1ccc(CN2C(=O)CS/C2=N/N=C\c2ccc(OC)c(OC)c2)cc1	33351701	MSUYTHVYEAQPGJ-OUEWFUSSSA-N	427.526	3.958	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102866482	OJQUYTZPUXNFGF-HOGKFDNTSA-N	449.459	3.927	30	40	IHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCOC)cc1	102925884	CPAIYLJJNRPAMC-MOBKVPTQSA-N	437.492	3.718	30	40	IHEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	408802331	ZERKJQHVWXFOGX-RCCKNPSSSA-N	426.428	3.527	30	40	IHEB	
CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCC(N)=O	409224548	MKFDFUYVXRTBHJ-UHFFFAOYSA-N	445.899	3.731	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccccc1F	409334936	YBSDPVMZBXUUPD-UHFFFAOYSA-N	439.516	3.572	30	40	IHEB	
Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O	1790855	RQEZPOWKYKRKGY-VULFUBBASA-N	428.496	3.817	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)c1	6176916	VNSXIHCHNYGLLH-JOCHJYFZSA-N	446.459	3.583	30	40	IHEB	
CN1C[C@H](c2ccc(C#N)cc2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12	13142073	UUCOFJBOCYGMSM-SACAOSOOSA-N	435.483	3.697	30	40	IHEB	
Cc1c(C)c(C)c(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c(C)c1C	16152929	TYEOUHAAVNNLPM-UHFFFAOYSA-N	449.598	3.500	30	40	IHEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccncc2)n1C1CC1	17768677	ITQOGFVXYWWKIO-UHFFFAOYSA-N	426.527	3.659	30	40	IHEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccc(Cl)c1Cl)c1c([nH]c(=O)[nH]c1=O)N2	18200333	BPVNKCUTJWIAMG-RFAUZJTJSA-N	444.274	3.921	30	40	IHEB	
CCOC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)[C@H](C#N)c1nc(C)cs1	22868771	QRQVUTRYKOPVBN-ZDUSSCGKSA-N	442.522	3.955	30	40	IHEB	
O=S(=O)(c1ccc(/N=C/c2ccc3c(c2)OCCO3)cc1)N1CCc2ccccc2C1	35387376	VONRQQAHLHVRCR-PCLIKHOPSA-N	434.517	3.955	30	40	IHEB	
C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(C)cc2)cc1	35993555	UXDSFGVYXADNHH-LVCYWYKZSA-N	434.414	3.664	30	40	IHEB	
O=C1C(=O)N(c2nncs2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccccc1	101100244	KHPPQPHKGTUQOD-IDTYTIONSA-N	442.294	3.927	30	40	IHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3ccccc3OC)n2)cc1	223691775	ROMWIYOEVPVNER-UHFFFAOYSA-N	436.493	3.597	30	40	IHEB	
COCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccc1	2413673	LZWJHCFFJTWROR-MFKUBSTISA-N	426.480	3.522	30	40	IHEB	
COc1cc(/C=C/C(=O)OCCOc2ccc(Br)cc2)ccc1OCC#N	3352953	AUKVUSDMJAOPBM-YCRREMRBSA-N	432.270	3.995	30	40	IHEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1ccccc1C(F)(F)F	9140201	MSKHPZVSFUIMCW-WSDLNYQXSA-N	442.419	3.844	30	40	IHEB	
C=CCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1	11914091	SBSPDWCFYWIFJB-QFIPXVFZSA-N	435.480	3.848	30	40	IHEB	
O=C(C[C@H]1S/C(=N\c2ccccc2C(F)(F)F)NC1=O)Nc1cccc([N+](=O)[O-])c1	12528673	FWLFINZLLXAXEJ-CQSZACIVSA-N	438.387	3.862	30	40	IHEB	
CCCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1	13042103	HVNDKAXTMNNKBW-UHFFFAOYSA-N	449.598	3.691	30	40	IHEB	
N#Cc1ccccc1Oc1ccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cn1	32915379	BYWVRQQOPXUETB-UHFFFAOYSA-N	425.448	3.943	30	40	IHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)c1	100200913	QTJFLUOEJMVMBX-RRGJGWSYSA-N	430.460	3.510	30	40	IHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1	103085714	UUGKHZDQIKBHTQ-UQNNOOFXSA-N	428.444	3.776	30	40	IHEB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]([C@@H](C#N)C(N)=O)[C@@H](C(C)=O)[C@@]4(C)CC[C@H]32)C1	253595732	HYBIAAFEZDJSJS-QXEISIRKSA-N	440.584	3.937	30	40	IHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)cc(Br)c1OC	409124163	HAXZZKFBNALJIT-ZDUSSCGKSA-N	442.693	3.575	30	40	IHEB	
COc1ccc2[nH]c(CN3CCC[C@H]3c3cnc(Nc4ccc(C#N)nc4)cn3)cc2c1	585293380	GDFVOCNWGRBHFK-QHCPKHFHSA-N	425.496	4.314	30	40	IHEB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3ccc(C#N)cc3)C2=O)cc1	2657941	IFORVODMNKOWFU-UHFFFAOYSA-N	427.460	3.571	30	40	IHEB	
CCOC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	3669994	RMHPGWUWSKEMFO-SFHVURJKSA-N	441.431	3.755	30	40	IHEB	biogenic
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)O)cc1	9086376	HYBHZVVAGQSFHE-LJQANCHMSA-N	429.856	3.792	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C(=O)N(c3cccc(Cl)c3)N=C2C)cc1	9090348	NAGPDNIXMBZHPC-FCDQGJHFSA-N	447.948	3.561	30	40	IHEB	
Cc1nc(=O)[nH]c(S[C@@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)c1C#N	9593429	JIBICSQQTUKANH-VIFPVBQESA-N	427.536	3.830	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2ccc3c(c2)OCCO3)n(C[C@@H]2CCCO2)c1C	12568531	GAEGIYIJKGYXKN-INIZCTEOSA-N	427.526	3.658	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)nc2ccccc2c1=O	16736140	VHCUBCMNXLUBQZ-OAHLLOKOSA-N	448.548	3.827	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(F)c3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218673504	DFBZIDNPIPZLGT-KNKQGSTJSA-N	433.501	3.536	30	40	IHEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1	409144193	JXTYIKPXOOPTSS-VOVWPHFWSA-N	439.427	3.527	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1	2343688	FQUXGTRQWSCZGS-AQTBWJFISA-N	446.575	3.655	30	40	IHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC	2486974	SZWVTWKTRMMXOM-HXUWFJFHSA-N	430.526	3.862	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)cc1	9046590	KVZLTCVTOXNQAA-QFIPXVFZSA-N	438.524	3.624	30	40	IHEB	
N#CCn1c(CSc2nnc(-c3ccccc3F)n2C2CC2)nc2ccccc2c1=O	9728788	IXLWXLSXCXPZNA-UHFFFAOYSA-N	432.484	3.945	30	40	IHEB	
N#Cc1c(NC(=O)CCSc2nnnn2-c2ccc(O)cc2)sc2c1CCCCC2	12811454	BYWSUYWVZHUHGJ-UHFFFAOYSA-N	440.554	3.691	30	40	IHEB	
N#Cc1ccc(CN2CCN(CC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)CC2)cc1	22799491	XVCBRTKFODETCO-VWLOTQADSA-N	448.567	3.782	30	40	IHEB	
N#Cc1cc(N)c(N2CCN(c3ccc4c(c3)OCO4)CC2)n1Cc1ccc(Cl)cc1	225871575	ZIQKQLCOOPWERM-UHFFFAOYSA-N	435.915	3.699	30	40	IHEB	
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C#N)c2)cc1	225999546	QEAKYXPXAUFAAI-UHFFFAOYSA-N	433.533	3.739	30	40	IHEB	
CC1(C(=O)NCCc2cn3c(n2)CCCC3)CCN(c2ccc(Cl)cc2C#N)CC1	561019833	IXHNWTJSTVXWBZ-UHFFFAOYSA-N	425.964	3.710	30	40	IHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(O)c([N+](=O)[O-])c1	1531192422	YEAMQKCMQHRPDB-FBHDLOMBSA-N	445.273	3.953	30	40	IHEB	
COC(=O)[C@H](C)Oc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531384926	NXYMGMMRKVVDSC-GNYKCMPYSA-N	427.460	3.886	30	40	IHEB	
COc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Br)cc1	695472	HYMHYOXTYYZUSM-RQZCQDPDSA-N	448.136	3.533	30	40	IHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1cccs1	2678685	DKCAILGMTATOCQ-JCFKUABRSA-N	448.569	3.691	30	40	IHEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(C)cc1	6155984	RKESRCWCHIRRQB-IRLDBZIGSA-N	427.522	3.686	30	40	IHEB	
Cc1c(/C=C2\SC(=S)N(C3CCCC3)C2=O)c(N2CCCCC2)n(C)c(=O)c1C#N	9462222	KNXZNLLQGJYHKN-PDGQHHTCSA-N	442.610	3.700	30	40	IHEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1	9466725	LRDVTANBMXOFDJ-SFHVURJKSA-N	443.488	3.733	30	40	IHEB	
COc1ccc(/C=N/n2cnc3c([nH]c4ccccc43)c2=O)cc1COc1ccccn1	13496687	NSMMNSNQELZPGB-UVHMKAGCSA-N	425.448	3.743	30	40	IHEB	
CN1/C(=C\C(=O)COC(=O)CNC(=O)c2ccc3ccccc3c2)C(C)(C)c2ccccc21	32945177	KOPBVWIWRPPULJ-IWIPYMOSSA-N	442.515	3.993	30	40	IHEB	
CCCCn1c(=O)c2ccccc2n2c(SCCC(=O)Nc3ccc(C#N)cc3)nnc12	58180474	YIXPGLWTHICVSW-UHFFFAOYSA-N	446.536	3.837	30	40	IHEB	
CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@@H]1[C@@H](c1ccccc1)[C@H](C#N)C(N)=O	101201782	NXFGKGXCQVROSM-JBACZVJFSA-N	443.532	3.866	30	40	IHEB	
O=C1C(=O)N(Cc2ccccc2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102894119	ZIFWHNJDEUOIMJ-ZHHPLPSFSA-N	443.455	3.785	30	40	IHEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@H]2C1=O	253529944	ZJOZCNSKFUTVCG-ZJZGAYNASA-N	442.515	3.648	30	40	IHEB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC#N)cc3)C2)c(C)c1	260720720	TUQKUWYYRJIGSQ-FQEVSTJZSA-N	425.554	3.717	30	40	IHEB	
COc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1	1354630	XHHFFUKLZOOKBS-UHFFFAOYSA-N	434.521	3.682	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SC)s2)c1	9446666	OOHYCPFCUWIZOQ-OAHLLOKOSA-N	443.506	3.953	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3cccc(O)c3)ccc2O1	16807809	VDZOGMQZFIKJQK-BUXKBTBVSA-N	434.473	3.955	30	40	IHEB	
CCn1ncc(CN2C(=O)CS/C2=N\c2cnn(Cc3ccc(Cl)cc3)c2)c1C	17096248	YAWPEYNPASNSQH-GFMRDNFCSA-N	428.949	3.873	30	40	IHEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccc(OCc3ccccc3)cc2)c2ccccc21	18201090	QFOHSEUXOZFJTJ-HXUWFJFHSA-N	449.466	3.807	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2cccnc2)C1	19015892	ZFTITVPOXBJUKH-AREMUKBSSA-N	427.552	3.666	30	40	IHEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc(Cl)c3ccccc3c2O)CC1	21869146	MPDKTANKLXMNRH-UHFFFAOYSA-N	441.940	3.577	30	40	IHEB	
COc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1	102443764	AREVBFQCLGCWGI-RFBIWTDZSA-N	426.520	3.942	30	40	IHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3cccc(OC)c3)n2)cc1	223693638	XAVCTBOPMZKPCA-UHFFFAOYSA-N	436.493	3.597	30	40	IHEB	
Cc1c(Br)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Br	409031115	IVQLUXHSAPWVIL-MAOGSYGYSA-N	438.119	3.661	30	40	IHEB	
CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1	902894	GBISHWOJLFUBCR-QFIPXVFZSA-N	425.481	3.630	30	40	IHEB	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)n2N)cc1	3295806	XUBFNCILKNZPEL-UHFFFAOYSA-N	434.569	3.995	30	40	IHEB	
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C(C(=O)OC)=C1C	3651994	QZTVATIBVHRSGA-ZHZULCJRSA-N	434.492	3.739	30	40	IHEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4cccc(O)c4)nn32)cc(OC)c1OC	9731734	CDOXIKNPTUTKOK-OAQYLSRUSA-N	448.479	3.699	30	40	IHEB	
CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	12438242	IMUYHLFFAOLDIQ-DPBNUBQISA-N	446.550	3.693	30	40	IHEB	
O=C(C[C@H]1S/C(=N/CCc2ccccc2)NC1=O)Nc1ccc(Br)cc1	12566274	VMZQOJFOYMCKIL-MRXNPFEDSA-N	432.343	3.608	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)cc1F	16736584	JADFCNALQFHNMA-FQEVSTJZSA-N	439.443	3.601	30	40	IHEB	
C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2cc(-c3ccccc3)sc2c1=O	21494358	PHTQMVSWNNBZTR-MRXNPFEDSA-N	441.578	3.698	30	40	IHEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1	23022526	WQHINGQWAHUYFF-UHFFFAOYSA-N	437.525	3.880	30	40	IHEB	
Cc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	101310727	PCYNRYAJWOURHH-ANUZPMASSA-N	428.579	3.538	30	40	IHEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cc(C)ccc2C)S(C)(=O)=O)s1	225634611	OUEWLVUMOHBIGM-AWEZNQCLSA-N	440.616	3.616	30	40	IHEB	
CC(=O)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531384970	PSNWVGKCVYVWCV-ZVHZXABRSA-N	428.404	3.779	30	40	IHEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(Cl)c1Cl)C1=C(N2)c2ccccc2C1=O	2344704	JCZDARBYPLNALI-AWEZNQCLSA-N	440.286	3.556	30	40	IHEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1C	6155957	QMJASJYDXSDPTM-IRLDBZIGSA-N	427.522	3.686	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)c(OC)c2)c1	6282963	TYMNVLBMFICESM-OAQYLSRUSA-N	435.432	3.781	30	40	IHEB	
Cc1cc(C)c(S(=O)(=O)ON2C(=O)C[C@@H](CC3=CC[C@H]4C[C@@H]3C4(C)C)C2=O)c(C)c1	8383524	WBDPFNXAPOIIAG-QYZOEREBSA-N	431.554	3.990	30	40	IHEB	
CCOCCC/N=C(\S)N1[C@H]2CC[C@@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2	13471311	WUWHNPFRCNXHHX-UKBGNOBASA-N	448.677	3.962	30	40	IHEB	
O=C(CCC(=O)c1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	14108266	PCKXIDJPOGTYHH-UHFFFAOYSA-N	449.532	3.912	30	40	IHEB	
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O	19558282	VJOZRJLJTJQAEQ-UKILVPOCSA-N	448.563	3.557	30	40	IHEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(C)C)c1	32507972	XYKCPPUWHCKSGQ-QPBJCBRQSA-N	442.606	3.963	30	40	IHEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101316552	JFUPLRZHPCTSRQ-SFEJASTKSA-N	428.579	3.654	30	40	IHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(C)(C)C	409358305	LCMGAQARUQHOOZ-UHFFFAOYSA-N	440.456	3.716	30	40	IHEB	
O=C(O/N=C/c1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	8986558	LDCWOTVNUIEWGR-LPYMAVHISA-N	441.336	3.971	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	9187849	CZDYLJDXGCWRDW-BZHIBMDNSA-N	434.970	3.574	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccc(OC)cc1	9307576	XORDGWHGLNFTFM-UHFFFAOYSA-N	440.525	3.888	30	40	IHEB	
C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C[C@@H](O)COc1ccc(C#N)cc1)OCCO3	32900872	HHNPPGPJEGHUBY-UYAOXDASSA-N	434.536	3.958	30	40	IHEB	
Cc1c(C#N)c(NC(=O)COC(=O)Cn2c(C)nc3ccccc32)n(C2CCCC2)c1C	32936159	QAFXBOWUCVWUHP-UHFFFAOYSA-N	433.512	3.932	30	40	IHEB	
Cc1ccc(/C=c2/s/c(=C(/C#N)C(=O)c3ccccc3)n(-c3ccc(F)cc3)c2=O)s1	33742304	WBESNENYKUOKLW-DIWVDQHVSA-N	446.528	3.794	30	40	IHEB	
Oc1cc(O)c(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F	98003740	TXFXXEJWUDKWKN-UHFFFAOYSA-N	442.152	3.722	30	40	IHEB	
COc1cc(OC)cc(C(=O)N2CCN(c3nc4cc(C)c(C)cc4cc3C#N)CC2)c1	1360222	NYYMZCMLDMKWQM-UHFFFAOYSA-N	430.508	3.703	30	40	IHEB	
CSCC[C@@H](C(=O)[C@@H](C#N)c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O	3329626	JJBLBINLDWSIGL-WBVHZDCISA-N	435.530	3.890	30	40	IHEB	
N#Cc1c(NC(=O)COC(=O)C2=COCCO2)oc(-c2ccccc2)c1-c1ccccc1	3358707	VIKDREAQGUBBOV-UHFFFAOYSA-N	430.416	3.855	30	40	IHEB	
Cc1ccc(COc2ccc(/C=N/n3c(=O)c(C(C)(C)C)nn4cnnc34)cc2)c(C)c1	12378074	GLSPCDCHZGKXAS-LGJNPRDNSA-N	430.512	3.662	30	40	IHEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)cc1	12418692	LFEBSGQKPDUYFN-DHZHZOJOSA-N	428.492	3.996	30	40	IHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1C(=O)c1ccccc1	35338917	CZMJSMJGFLWTLY-UHFFFAOYSA-N	447.516	3.641	30	40	IHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c(=O)oc2c1	79191236	CCIXHTCLPUWKSS-WMZHIEFXSA-N	438.568	3.980	30	40	IHEB	biogenic
N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	96346556	SEHURMBCXDCBHO-VQTJNVASSA-N	428.492	3.868	30	40	IHEB	
N#C[C@@H]1C2=C(CCCC2)S[C@@H]1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	408741411	PREOJHRYJAPVSM-PJGXRSCFSA-N	444.969	3.815	30	40	IHEB	
COC(=O)C1=C(N)N(c2cccc(C)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	1059979	YSSDYIIAINQYGJ-OAQYLSRUSA-N	432.476	3.678	30	40	IHEB	
Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1	1270820	IVROTGMDOFKBDT-RPPGKUMJSA-N	442.504	3.746	30	40	IHEB	
CC(C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2259634	NEARVXUFLXYVLU-FQEVSTJZSA-N	447.514	3.902	30	40	IHEB	
COc1cc2c(cc1OC)C1=CC(=O)C[C@H](c3cc(OC)c(OC)c(OC)c3)N1CC2	4084367	XTWOQEJDTAFRFV-GOSISDBHSA-N	425.481	3.643	30	40	IHEB	biogenic
Cc1sc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c(C#N)c1C	10187246	VFAXWQNVOOTZLT-LBPRGKRZSA-N	429.976	3.743	30	40	IHEB	
COC(=O)c1ccc(C/N=C2\N/C(=N/Cc3ccc(C(=O)OC)cc3)c3ccccc32)cc1	12493959	VSBZSJHASLTBPA-UHFFFAOYSA-N	441.487	3.757	30	40	IHEB	
COC(=O)c1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	20738418	WCGWATUZAVCABZ-KKSFZXQISA-N	446.463	3.844	30	40	IHEB	
C/C(=N\O)[C@@]1([n+]2ccccc2)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918651	GVQQNLKRJFAPTL-JATIRBJXSA-O	425.593	3.814	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CCC)CCC)C2=O)cc1OCC	409216664	NMZMTWSIQXHABZ-HKWRFOASSA-N	444.553	3.782	30	40	IHEB	
CC1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1	8683467	VXLPRLKJQBSSCF-UHFFFAOYSA-N	444.940	3.641	30	40	IHEB	
O/N=C(/c1ccccc1)c1cc[n+](CCC[n+]2ccc(/C(=N\O)c3ccccc3)cc2)cc1	16450733	OGMRVWLJHBLPGS-UHFFFAOYSA-P	438.531	3.805	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(Cc2cnn(C)c2C)C1	19553632	MLEVNBJEBUETST-HHHXNRCGSA-N	443.595	3.918	30	40	IHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1C	102519771	BEHSMFBERMLQCK-HOGKFDNTSA-N	437.540	3.552	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1	102711744	MRGNCLFJPOMYFR-MRJHHRETSA-N	426.488	3.596	30	40	IHEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)c1	102859977	DIAOQGLVPHQUBT-JBCNATCCSA-N	435.480	3.777	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102875496	MKAXZLCOWTZCBZ-MRJHHRETSA-N	435.455	3.543	30	40	IHEB	
O=C(NCC#Cc1ccc(C(F)(F)F)cc1)[C@@H]1C[C@H]2CCCC[C@@H]2N1c1ncccn1	108498219	KNFCDTPRASSALT-HOJAQTOUSA-N	428.458	3.801	30	40	IHEB	
COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)NCCc1ccccc1	226046183	NIPNWGKXQOEKNQ-UHFFFAOYSA-N	449.532	3.535	30	40	IHEB	
O=C1CN(Cc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)N1/N=C/c1ccc([N+](=O)[O-])cc1	409184033	DVWDZGHBKYAVBC-NHMXVPMISA-N	445.435	3.880	30	40	IHEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C/c2cc(OC)c(O)c(OC)c2)C1=O	1178564	DMLWSTWMFPVYSI-SFQUDFHCSA-N	427.478	3.953	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccn2)cc1F	102742890	TVYNBVODSQBENW-GHNGSUTGSA-N	439.468	3.929	30	40	IHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1	102745715	OQNYROLPBXQHAI-LFVOPCPISA-N	441.871	3.650	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)c(C)c1	222818589	DVDLMQFHDIXNEU-UHFFFAOYSA-N	441.553	3.598	30	40	IHEB	
O=C(O)COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc1	408748575	FLMOBJBGJMJELI-VIZOYTHASA-N	433.829	3.603	30	40	IHEB	
CC/N=C1/S/C(=C/c2ccc(OCC(=O)OCC)c(Br)c2)C(=O)N1CC	408928904	FWLVEZVFAZICLV-ZYVCTYRMSA-N	441.347	3.703	30	40	IHEB	
COC(=O)COc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(Cl)cc2)cc1	408989179	SJOVSEYLXILDJK-XDHOZWIPSA-N	441.867	3.769	30	40	IHEB	
C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	409189527	QCQNWLNRDWJGGX-XDHOZWIPSA-N	437.452	3.824	30	40	IHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)c1	8893683	RGNSXLUGIWGTIC-YDJIHCHBSA-N	426.538	3.686	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	9272016	YMZOKQRSVPRGQC-FQEVSTJZSA-N	440.452	3.527	30	40	IHEB	
COc1ccc(N/C=C2\C(=O)c3ccc(OC)cc3O[C@@]2(O)C(F)(F)C(F)F)cc1	9303372	XJMQNJAXEFCJTE-XMUSRXTASA-N	427.350	3.864	30	40	IHEB	
C=CCN(C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1nc2c(s1)CCCC2	12768826	AJQTYEQFBQIIPS-UHFFFAOYSA-N	431.583	3.567	30	40	IHEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccccc1)c1ccc(Cl)cc1	12874125	OYWDWQQITMOAPJ-IBGZPJMESA-N	426.929	3.877	30	40	IHEB	
COc1ccc(Cl)cc1N1/C(=N/C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21	15890537	HIMZMMQCWTUDBM-JSJMYKNQSA-N	442.990	3.530	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1	20029016	XVEGRUSQXQAACN-OYYNGEPBSA-N	431.916	3.906	30	40	IHEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)C)cc2)cc1	32503515	HUZQKMHKCTVMSD-QPBJCBRQSA-N	442.606	3.963	30	40	IHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)c1ccccc1	32635030	ADTWMWCABZDUMY-PDVRKFODSA-N	441.361	3.909	30	40	IHEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)c(Br)c1O	36476337	KIYDIVNWLDVBTB-ZWSORDCHSA-N	446.055	3.675	30	40	IHEB	
Cc1ccc(C)c(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@H]34)CC2)c1	61997600	KYEMKRFJBAWDNL-CYFUSJKDSA-N	438.612	3.952	30	40	IHEB	biogenic
C=CCN1CCN(C(=O)Cc2cccnc2)[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	72351505	YVYYTGKYTUKDIE-JOCHJYFZSA-N	431.561	3.821	30	40	IHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1	102517106	AQGGKSFLOJZXKI-KZVIGXRYSA-N	449.503	3.643	30	40	IHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102878779	YHSZTULQMVYRNP-GROYHEBESA-N	436.449	3.689	30	40	IHEB	
O=C(NCC#Cc1ccc(C(F)(F)F)cc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1ncccn1	108498222	KNFCDTPRASSALT-IHPCNDPISA-N	428.458	3.801	30	40	IHEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1	244659747	HIBAYBYCNIOLTE-MOYUQDPVSA-N	428.488	3.661	30	40	IHEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2C)C1=O	408799996	MMWJBZOHLIZWIZ-LFIBNONCSA-N	426.856	3.888	30	40	IHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC)cc2OCC)S1	409089532	IWWZJXRPVLJXKX-ATVHPVEESA-N	433.526	3.832	30	40	IHEB	
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2cccc(F)c2)c1	409357123	IYZZULFWLXJMSN-UHFFFAOYSA-N	432.455	3.768	30	40	IHEB	
Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3O)S2)cc1	9678934	VMZOWRYEJRFRRD-AUWJEWJLSA-N	443.333	3.956	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C	10328306	VTQFMNHLPHUVFQ-UHFFFAOYSA-N	449.532	3.964	30	40	IHEB	
C=CCn1c(SCc2csc(Nc3ccccc3)n2)nnc1[C@@H]1CCS(=O)(=O)C1	12780057	CZKMWCXUUYHPPQ-CQSZACIVSA-N	447.611	3.859	30	40	IHEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccn1	13685665	XKSUUGCAQZRGOQ-MRXNPFEDSA-N	442.884	3.686	30	40	IHEB	
COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(OC)c(OC)c2)C2=C(CCCC2=O)N3)cc1	16954860	NNUDYWXYSBYGQF-QFIPXVFZSA-N	432.480	3.993	30	40	IHEB	
COc1ccc2c(c1)OC1(CCN(C/C(O)=N/c3nnc(C(C)C)s3)CC1)CC2=O	19454523	LXSSCNAYYHZTDP-UHFFFAOYSA-N	430.530	3.758	30	40	IHEB	
C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2cc(-c3ccccc3)sc2c1=O	21494355	PHTQMVSWNNBZTR-INIZCTEOSA-N	441.578	3.698	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2c(N3C[C@H](C)C[C@@H](C)C3)nc3ccccn3c2=O)SC1=S	26532147	RQRHPFHHSMZNEH-FNBYNPPRSA-N	440.594	3.564	30	40	IHEB	
COc1ccc(-c2nc(N)c(C#N)c3c2CCS(=O)(=O)c2ccc(C)cc2-3)cc1OC	31895443	WQDCLENFFBYQPF-UHFFFAOYSA-N	435.505	3.525	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1c(F)cccc1Cl	33936366	LCDCXQRBGZMGFG-RSXSOOJNSA-N	435.879	3.655	30	40	IHEB	
CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	55412851	QLSOGUMJVYFAOJ-OAQYLSRUSA-N	443.551	3.758	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)cc1	100216546	KKPVBBCUOMCYRP-JOGXUEJDSA-N	429.473	3.593	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	102550749	LXOMYQCCEAIOSR-HOGKFDNTSA-N	438.524	3.553	30	40	IHEB	
COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC#N	106743520	HVQSYZOZUZYVGO-WQRHYEAKSA-N	425.422	3.742	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC	106756626	OAKVTNIXVHTIIF-RGEXLXHISA-N	430.526	3.699	30	40	IHEB	
COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1O[C@H](C)C(=O)O	409407093	ZSGGXAMJNISIIV-MRXNPFEDSA-N	443.459	3.806	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccc(OC)cc1	3367860	ULSMGQZUGSDQTK-UHFFFAOYSA-N	440.525	3.888	30	40	IHEB	
CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)c(C#N)c1C	8451098	RTYPSFTVQXXDBM-UHFFFAOYSA-N	440.550	3.981	30	40	IHEB	
C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)c1ccc(F)cc1	32579300	XVISKUUITCDWTC-UHFFFAOYSA-N	440.500	3.768	30	40	IHEB	
COc1ccc(CNc2oc(-c3cc(S(=O)(=O)N4CCCC4)c(C)o3)nc2C#N)cc1	40283475	ADQXGWZCHGFFMF-UHFFFAOYSA-N	442.497	3.520	30	40	IHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1OC	102800936	NFBPXBBRECBDCM-JBCNATCCSA-N	425.481	3.934	30	40	IHEB	
C#CCOc1ccccc1/C=C(\Sc1n[nH]c(-c2cc(OC)cc(OC)c2)n1)C(=O)O	408634469	UZBYDSAVRAHVTF-UNOMPAQXSA-N	437.477	3.719	30	40	IHEB	
O=C(Cn1cc(/C=N/NC(=S)Nc2ccccc2)c2ccccc21)NCc1ccco1	883693	BIIQLBJBJXFPDY-DHRITJCHSA-N	431.521	3.871	30	40	IHEB	
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)cc1	8818478	QBKBGHVCRRCIBZ-VULFUBBASA-N	442.504	3.585	30	40	IHEB	
COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2	9691317	KLXBCEROEOSCAI-UHFFFAOYSA-N	433.917	3.928	30	40	IHEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	11913825	RACZKQLAVFTJKK-FPOVZHCZSA-N	439.533	3.575	30	40	IHEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Cl)cc1Cl)C1=C(N2)c2ccccc2C1=O	12436721	AZFBVACEHZOHRY-OAHLLOKOSA-N	440.286	3.556	30	40	IHEB	
COc1ccc(/C=C2/S/C(=N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)NC2=O)cc1OC	14922962	VEXRFSXMIKFMSI-IEUAYOPESA-N	446.872	3.859	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20308955	SVHMBMOQQVXVOL-HXUWFJFHSA-N	444.915	3.584	30	40	IHEB	
N#Cc1ccc(CN2CCN(CC(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)cc1	22787902	BZONFBCGVGPYAC-VWLOTQADSA-N	430.577	3.643	30	40	IHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)c1ccccc1	32634663	IZNININBRXJTNV-WQYFOXNASA-N	441.361	3.909	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1	102878922	TYALCQSCPYLKAP-MOBKVPTQSA-N	446.459	3.734	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1OC	102883115	KFNLQZYDVSAHIT-HOGKFDNTSA-N	448.450	3.860	30	40	IHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1	409144182	JXTYIKPXOOPTSS-VFHOGBNHSA-N	439.427	3.527	30	40	IHEB	
CCOc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409303715	HTDRWOKUSCAMKO-UHFFFAOYSA-N	446.301	3.766	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1	409342083	DERNTDBHKKLXLF-UHFFFAOYSA-N	441.944	3.778	30	40	IHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2c(O)c([N+](=O)[O-])cc3oc4c(c23)CCCC4)cc1	2279693	HZOXQOORFOIEPB-SRZZPIQSSA-N	429.454	3.546	30	40	IHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	9357587	NMPQEOCFJMKILO-GOSISDBHSA-N	425.397	3.881	30	40	IHEB	
CCCn1nc(C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c2ccccc2c1=O	9452407	VWPZXBCEMRWCRV-UHFFFAOYSA-N	446.507	3.527	30	40	IHEB	
COc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C2=C(CCCC2=O)N3)cc1	9731699	NNUDYWXYSBYGQF-JOCHJYFZSA-N	432.480	3.993	30	40	IHEB	
C/C(=N\N=C1\NC(=O)[C@@H](Cc2ccccc2Cl)S1)[C@@H]1Cc2ccccc2C(=O)O1	12195058	COLDMQUEJXBEFL-BCEARJSMSA-N	427.913	3.628	30	40	IHEB	
C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1S[C@H](C(=O)NC(N)=O)C(C)C	12808590	PLCOMWRPMKXCRS-IBGZPJMESA-N	445.589	3.787	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1	100231861	MRXNDZGLIVZYFX-VDMNEFHJSA-N	437.839	3.895	30	40	IHEB	
CN(C)[C@@H](CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccnc1)c1cccs1	102702916	LKTCECPFBNJIFW-ACZWGRGYSA-N	433.533	3.868	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccncc2)cc1	102893362	FTIQVYCKIDGPRW-HOGKFDNTSA-N	437.540	3.634	30	40	IHEB	
COC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc3c(c2)OCCO3)cc1	102926058	LIPHTLRCZBRPOR-WNAAXNPUSA-N	428.444	3.852	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)NCCC(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1	224484814	LBVRRLKUUKIJFO-UHFFFAOYSA-N	430.570	3.848	30	40	IHEB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc1Cl	260743443	PRXTWXKPFFKLRP-INIZCTEOSA-N	447.944	3.650	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1ccccc1F	408594721	ATRZMPOVSGPSKZ-UHFFFAOYSA-N	426.473	3.788	30	40	IHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c([N+](=O)[O-])c1	409305800	XLDGVCKJKYSFKX-UHFFFAOYSA-N	445.273	3.998	30	40	IHEB	
COc1ccc2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)[nH]c2c1	9198831	FTMGPZZLDQMXLV-MRXNPFEDSA-N	439.541	3.771	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc(OC)cc3)o2)cc1	12421059	URJFFIJLFWWOQY-UHFFFAOYSA-N	440.525	3.864	30	40	IHEB	
O=S(=O)(/N=C(\c1ccccc1)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1	12494475	HBFPSNQFFJRZHA-SHHOIMCASA-N	437.540	3.779	30	40	IHEB	
COc1cc(/C=N\Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCC(N)=O	33696814	UITJJZURMBELRC-NYAPKIOYSA-N	446.223	3.787	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)c2cc[nH]n2)C1	72390555	TVWFNPGQVXKQBN-AREMUKBSSA-N	428.536	3.762	30	40	IHEB	
COC(=O)c1ccc(OC)c(/N=C(\O)N2CCc3nc[nH]c3[C@@H]2c2cccc(F)c2F)c1	82087985	WGLPYOQRGZXJTA-FQEVSTJZSA-N	442.422	3.676	30	40	IHEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302155	XESCLIQMONKLCG-LPDJZZSPSA-N	428.579	3.654	30	40	IHEB	
C=CCOc1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1	224963156	LONAKEZKFIEWFE-UHFFFAOYSA-N	444.553	3.616	30	40	IHEB	
O=C(O)COc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc1	408748773	HHELUNRHJAGFPB-VIZOYTHASA-N	433.829	3.603	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12	409348782	SUNPOTDVXJVIDG-UHFFFAOYSA-N	439.431	3.896	30	40	IHEB	
Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc(Br)c1O	1022876	WPDMXXBPALIJAO-UFWORHAWSA-N	437.091	3.818	30	40	IHEB	
Cc1sc2nc(SCC(=O)N(C)CCC#N)n(Cc3ccccc3)c(=O)c2c1C	2642645	PRBKCOUZHPYJHU-UHFFFAOYSA-N	426.567	3.587	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc21	9171232	VPUKHMZSWMFCPD-UHFFFAOYSA-N	430.526	3.824	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	9187203	ZXZCBGJITKWECU-MMCXBBQTSA-N	448.997	3.964	30	40	IHEB	
CC(C)c1ccc(NC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1	9530017	FQLIVGIHBULWBR-OALUTQOASA-N	429.567	3.552	30	40	IHEB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2OC)cc1	9632523	GRROGJRMSKYSJW-UHFFFAOYSA-N	437.477	3.629	30	40	IHEB	
C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1	16227324	UTWVBVKZZQMBDT-IBGZPJMESA-N	442.581	3.923	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2cccnc2)C1	19015894	ZFTITVPOXBJUKH-SANMLTNESA-N	427.552	3.666	30	40	IHEB	
COc1cc(C(=O)NCCCNc2nc3c(C)cc(C)cc3cc2C#N)cc(OC)c1OC	20151432	QNBGGFDQZTVWIU-UHFFFAOYSA-N	448.523	3.981	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccnc1	20330204	GJFACDHDAATRFU-UZUQRXQVSA-N	449.551	3.715	30	40	IHEB	
N#Cc1cccc(S(=O)(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1	22239875	GXDMABOBFFAJJB-UHFFFAOYSA-N	428.517	3.949	30	40	IHEB	
Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)c1	35064723	VRRHCSORRWMLAV-BYNJWEBRSA-N	449.470	3.520	30	40	IHEB	
CCCCOc1cccc(N2/C(=N\C(=O)C(CC)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310555	DZRMXUAJPIVELE-QSDHIIRHSA-N	438.615	3.903	30	40	IHEB	
N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc21	226669125	FUUZDTUHIRWHNX-GDEFVJISSA-N	446.510	3.948	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)O)c(Cl)c1	654717	UCVFVVUMKGRSBX-LJQANCHMSA-N	439.851	3.545	30	40	IHEB	
COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2C[C@@H]2CCCO2)cc1	3222535	UXEJOFRGKYVGHF-FQEVSTJZSA-N	449.536	3.735	30	40	IHEB	
Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccc(Cl)c(Cl)c2)NCCc2c[nH]cn2)n1	8695126	BNILVOFBGASUFK-UHFFFAOYSA-N	447.330	3.956	30	40	IHEB	
N#Cc1ccc(CN2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cc1	12685007	AWROEDCHFNRZHU-UHFFFAOYSA-N	448.530	3.764	30	40	IHEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)CC(=O)Nc1cccc(F)c1	12819743	QMIPMKDXUIDWFW-AWEZNQCLSA-N	428.533	3.925	30	40	IHEB	
N#Cc1cccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)c1	12973670	GOVWOARYSJDBJL-SANMLTNESA-N	436.471	3.676	30	40	IHEB	
C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN(C)C)c1	16752556	GUYKIKWAUHJQEX-QFIPXVFZSA-N	436.483	3.994	30	40	IHEB	
CCCN1CCc2c(sc3ncn4nc(CO/N=C/c5ccc(OC)cc5)nc4c23)C1	20548660	BFERIROOLNCHMP-BHGWPJFGSA-N	436.541	3.666	30	40	IHEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C	32508478	PKKGOHXQSNKSMX-YTCPRFGJSA-N	437.631	3.633	30	40	IHEB	
Cc1ccc(OCCN(C)C(=O)[C@H](Cc2ccccc2)N/C=C/C(=O)C(F)(F)F)cc1	32788870	QSFJTORKRWTFEH-SJFMBGHLSA-N	434.458	3.678	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(SC)cc1	33936410	UYCIPTOEAMTISB-LLSQANQASA-N	429.538	3.585	30	40	IHEB	
CCOCCN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)S/C1=N/c1ccccc1	101743468	IQLLVJRHJVZHAX-SXVBQMOPSA-N	448.548	3.767	30	40	IHEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1	222714339	WLXPDPMVHJGALL-UHFFFAOYSA-N	425.441	3.516	30	40	IHEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409348631	NYABQZUZSZVKPV-KRWDZBQOSA-N	441.601	3.805	30	40	IHEB	
COc1ccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	9988311	ZSEXKIUYPPSGOO-UHFFFAOYSA-N	440.554	3.604	30	40	IHEB	
O=C(CCC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13074373	CPXLVFRWEJDQEQ-UHFFFAOYSA-N	427.526	3.539	30	40	IHEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)cc1	20193163	YTQBTIKVOPWLQU-QFIPXVFZSA-N	436.508	3.679	30	40	IHEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1	59198195	QSGXQYMHQMEHGV-SFQUDFHCSA-N	425.238	3.968	30	40	IHEB	
CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2cccc(OC)c2)s1	102598916	CFOWPKMQTMUQJV-IDTYTIONSA-N	443.506	3.878	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)c(C)c1	103931806	YSRDWUMMSUQXBU-HOGKFDNTSA-N	430.460	3.726	30	40	IHEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCC(=O)Nc1ccc(F)cc1	408914595	YNTJYPBVXAHZBL-MYKKPKGFSA-N	439.403	3.601	30	40	IHEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)cc1	409094595	FHRXLDOBBPIQKD-ZMOGYAJESA-N	435.440	3.770	30	40	IHEB	
CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)N3CCOCC3)c12	409132391	ZOKBURIIYVCAEI-UHFFFAOYSA-N	428.488	3.525	30	40	IHEB	
CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)cc2)c1	6173356	RXHAWMBLEZDHBV-KGENOOAVSA-N	445.570	3.529	30	40	IHEB	
Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc1	9067715	OUFPLJVDCFAKQP-HFEWCJDKSA-N	446.551	3.633	30	40	IHEB	
COC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(F)cc1F	12657270	JJTRYQUNKNZJGR-UTYRBIDUSA-N	433.480	3.960	30	40	IHEB	
O=C(O)COc1ccc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)cc1	15015661	KZUPJUXCOFEQMO-DHDCSXOGSA-N	433.283	3.804	30	40	IHEB	
O=c1c2c3c(sc2ncn1/N=C/c1ccc(I)cc1)CCCC3	59433794	GHEXDXNWNGGGGB-AWQFTUOYSA-N	435.290	3.824	30	40	IHEB	
Cc1c2c(cc3c1O/C(=C/c1ccc(F)cc1)C3=O)CN(CCCN1CCOCC1)CO2	96600542	BWWDTRXVNNBRMW-LPYMAVHISA-N	438.499	3.625	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	102535654	QHQKHTXYZWHJEZ-AGGMBTAESA-N	437.496	3.667	30	40	IHEB	
COc1cc(NS(=O)(=O)c2ccc(/N=C/c3c[nH]c4ccccc34)cc2)nc(OC)n1	6072752	UNKUQHSSUGDKTR-WSDLNYQXSA-N	437.481	3.527	30	40	IHEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CNC3CCN(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2	8790388	JVWNUKZYBNZUFV-YYDHDOSDSA-N	438.612	3.768	30	40	IHEB	biogenic
CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20229870	LBTSSCPSXMMBJP-QFIPXVFZSA-N	438.524	3.624	30	40	IHEB	
N#Cc1c(NCCCO)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2	20791249	OGVFWKJUFOQUTG-UHFFFAOYSA-N	427.552	3.918	30	40	IHEB	
CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@@H]1c1ccc(O)cc1	66091529	TXMVULZQCHCRCP-NRFANRHFSA-N	425.481	3.796	30	40	IHEB	
COc1cccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)c1OCC#N	96193424	DNZPLRLXAXCOFT-GDNBJRDFSA-N	425.828	3.755	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccs1	102486318	HDHWNZYEMFUKRC-YDJIHCHBSA-N	428.554	3.829	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1	102701204	NODOOUHVAZMGJF-HOGKFDNTSA-N	436.552	3.976	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccccc2)nc1C	102725563	NBUBRDFIBOXNLY-UYTDBDHRSA-N	438.461	3.766	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102803811	YTEWGZZRLYDOOD-YDJIHCHBSA-N	438.411	3.766	30	40	IHEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccc(Br)c(Cl)c1	408537776	XEOZTASWZBWVHD-LFIJZLDSSA-N	438.709	3.688	30	40	IHEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1	3363167	UTBNEIYQKOSYRY-NRFANRHFSA-N	444.944	3.838	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OC)c(C)c3)cc21	9171182	WLDVIEIEIWBDEZ-UHFFFAOYSA-N	430.526	3.742	30	40	IHEB	
N#Cc1ccc(-c2csc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)n2)cc1	10186964	DIARFYGYBOMTNY-MRXNPFEDSA-N	444.563	3.535	30	40	IHEB	
CCOCCC/N=C1\Sc2nc3cc4c(cc3cc2CN1C[C@H]1CCCO1)OCO4	13511134	NPGCGFSAPUXMNR-LBNMDVIHSA-N	429.542	3.833	30	40	IHEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Cl)c1	13724336	VNXQGZJTTDXQNJ-LJQANCHMSA-N	439.903	3.545	30	40	IHEB	
COc1cc2c(C#N)c(OC)nc3c2c(n1)N[C@@](C)(c1ccc(Br)cc1)N3	19791846	BCJRUYHVSPPFPS-LJQANCHMSA-N	426.274	3.991	30	40	IHEB	
Cc1cc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)ccc1Br	49006184	VMVLCQIFZWJYDP-UHFFFAOYSA-N	441.260	3.631	30	40	IHEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccccc1	252516449	SOOOTMFQUHOIDG-WAOWUJCRSA-N	435.929	3.742	30	40	IHEB	
COc1ccccc1Nc1nc2nonc2nc1N/N=C/c1ccc(Br)cc1	662520	CNRPQNMHGWPMJQ-KEBDBYFISA-N	440.261	3.974	30	40	IHEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	9174049	GIQMWQAOWAYPCM-LYHOESIGSA-N	444.827	3.535	30	40	IHEB	
Cc1ccc2nc(-c3ccc(NC(=O)Cn4nc(C)c(C)c(C#N)c4=O)cc3)sc2c1	19354982	NJSKGXKZTNSLSP-UHFFFAOYSA-N	429.505	3.956	30	40	IHEB	
O=C(c1ccc(Cl)cc1)N1CCN(C/C(O)=N/c2nnc(-c3ccccc3)s2)CC1	21704328	NZOVYWQVTOFGKC-UHFFFAOYSA-N	441.944	3.905	30	40	IHEB	
Cn1cc2c(C(F)(F)F)cc(=O)n(CCC(=O)Nc3sc4c(c3C#N)CCCC4)c2n1	36621571	VBRKVRINBDDLPE-UHFFFAOYSA-N	449.458	3.595	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccccc1	100913097	PNVANOUMESZEMF-GWSFVKJMSA-N	444.534	3.551	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@@]2(C)CCCN(c3ccc(OC)cc3)S2(=O)=O)cc1	225951928	CZFLDFZNXGPIAZ-JOCHJYFZSA-N	430.526	3.587	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1	409348260	RXWMCMFWUWYRSU-KRWDZBQOSA-N	435.553	3.994	30	40	IHEB	
N#Cc1cccc(OCc2cccc(C(=O)N3CCC(O)(Cc4ccncc4)CC3)c2)c1	518006829	OHJBARYRUWDNCL-UHFFFAOYSA-N	427.504	3.742	30	40	IHEB	
O=C(CCOCC(F)(F)C(F)(F)F)N1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1	552477195	FQTYUGZWDUTOMD-QWHCGFSZSA-N	435.311	3.944	30	40	IHEB	
CCOC(=O)c1sc(NC(=O)c2cccc(I)c2)c(C#N)c1C	9425490	SUHXBUFDXPQMEE-UHFFFAOYSA-N	440.262	3.962	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1	9435212	ISONFZVPSNTZKU-HXUWFJFHSA-N	434.404	3.975	30	40	IHEB	
N#Cc1ccc(NC(=O)CN2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	12848503	ZKZNFDGLUWAQAP-UHFFFAOYSA-N	437.853	3.776	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C)cc2)cc1OC	18198941	BKJLHNRCFCPSJY-OPAMFIHVSA-N	431.496	3.602	30	40	IHEB	
C=CCn1c(SCCOc2ccc(Cl)cc2Cl)nnc1[C@H]1CCS(=O)(=O)C1	21999360	XGDJRZPUYUNCIG-LBPRGKRZSA-N	448.397	3.844	30	40	IHEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2C)cc1	32503847	CJYATLSOPLIWPT-SJYAKKJOSA-N	448.997	3.801	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1S(=O)(=O)N(C)c1ccccc1	40287831	NSJJTDPPIRMDJG-MRXNPFEDSA-N	442.497	3.531	30	40	IHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)NCc3ccnc(N(C)C)c3)c2)c1	58010738	WNZDDOWJFFJVHN-UHFFFAOYSA-N	428.492	3.656	30	40	IHEB	
CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)/C=C/c2ccccc2C#N)CC1	95946821	KLTKPLMOZQITNL-JYLQPTBZSA-N	437.927	3.673	30	40	IHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1	138091115	VQCAPNGENLQDQI-XGINMYPSSA-N	449.594	3.657	30	40	IHEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\c3ccc(Br)c(C)c3)C(=O)NC2=S)cc1	408762441	BEYOCIXEMJAWKF-UNUHRMFVSA-N	430.327	3.832	30	40	IHEB	
CCCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1ccccc1	408915327	ZQLYBZXVMGNMGM-XFKFKZEQSA-N	425.510	3.573	30	40	IHEB	
CCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OS(=O)(=O)c1ccccc1	408958418	YRHYZMKUFTXOHT-HZHRSRAPSA-N	440.477	3.997	30	40	IHEB	
Cc1ccc(-n2c(=C(C#N)C#N)s/c(=C\c3ccc(Cl)c(Cl)c3)c2=O)c(C)c1	3362043	XZZLOUZMHLOWFR-OCKHKDLRSA-N	426.328	3.849	30	40	IHEB	
COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)S/C1=N\c1ccccc1	8430121	BBIOQFNFIHIGCL-MXHYXOMCSA-N	441.528	3.913	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	9488651	NRUZOIJKHKPOIX-NCCQTLTRSA-N	448.997	3.964	30	40	IHEB	
Cc1ccc(-n2c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc2N2CCCC2)cc1	12564431	UFOFKXCYBNDRIB-JTSKRJEESA-N	426.590	3.711	30	40	IHEB	
O=C1CCCC2=C1[C@@H](c1ccccc1[N+](=O)[O-])n1nc(SCc3ccccn3)nc1N2	18198869	ZUCGUXNYTAMFOV-LJQANCHMSA-N	434.481	3.896	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(C)cc2)cc1OC	18198944	BKJLHNRCFCPSJY-ZHRRBRCNSA-N	431.496	3.602	30	40	IHEB	
C=CCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)cc1OC	36394432	SIHMUMJIFNSMMH-WEVVVXLNSA-N	441.915	3.502	30	40	IHEB	
C#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(Br)ccc21	100875297	AWGGUVCFBLDPEQ-XDOYNYLZSA-N	439.290	3.946	30	40	IHEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1	102651420	LHDNKMRQLHZVIW-FEETXENISA-N	440.927	3.647	30	40	IHEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2c[nH]c3ccccc23)C(=O)C(=O)N1CCCN(C)C	102751211	RQUBXEFUEGHOOH-HOGKFDNTSA-N	433.508	3.550	30	40	IHEB	
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)c2cccnc2)CC1	257291309	QGLMGVQNZZPVBQ-UHFFFAOYSA-N	440.547	3.911	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S	1474211	HXDWZMDBVDLXPV-WJDWOHSUSA-N	438.534	3.595	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nc(-c3ccccc3)cn2N)n(Cc2ccco2)c1C	9376721	GYNLRIRHFUVXDJ-UHFFFAOYSA-N	446.536	3.926	30	40	IHEB	
C=CCS(=O)(=O)N1CCC(c2cc3nc(C(C)(C)C)cc(C(F)(F)F)n3n2)CC1	12160316	SZSJDTHSFLTHOY-UHFFFAOYSA-N	430.496	3.741	30	40	IHEB	
C=CCN1CCN(C(=O)c2cc[nH]n2)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19015253	CBBAPZHHOURTSO-HXUWFJFHSA-N	432.499	3.545	30	40	IHEB	
CCc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C#N)c2c1COC(C)(C)C2	20646921	RGFNQYUXGUPLIV-UHFFFAOYSA-N	438.959	3.983	30	40	IHEB	
Cc1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1	26841274	SXPFEMVRYHJARU-HYARGMPZSA-N	442.566	3.585	30	40	IHEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(C)C)c1	32507973	XYKCPPUWHCKSGQ-DGACYOFESA-N	442.606	3.963	30	40	IHEB	
Cc1cccc(C(=O)N[C@@H](C(=O)OCc2c(C#N)c(C)nn2-c2ccccc2)C(C)C)c1	32745118	DHPVUFWNBOLUBY-HSZRJFAPSA-N	430.508	3.859	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(OC)c(OCc2cccc(F)c2)cc1Br	33706936	URINQLLMWATQOB-LSHDLFTRSA-N	440.338	3.994	30	40	IHEB	
CCCCCn1/c(=N\C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	102920468	MFKXAKJVZIDGSS-HFTWOUSFSA-N	429.455	3.591	30	40	IHEB	
CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCCOC	104183063	PVNBLSABPYLRRK-HOGKFDNTSA-N	439.508	3.861	30	40	IHEB	
CCOC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)c1	408589109	KPXZBEIIKIRQJC-KVWYNHDISA-N	445.519	3.802	30	40	IHEB	
COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(Cl)cc1	408891575	SQMMONDIQMCJKN-DNTJNYDQSA-N	428.739	3.857	30	40	IHEB	
Cc1ccc(N2C(=O)S/C(=C\c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C2=O)cc1	409132947	PMSMEPVSMAEEQD-PDGQHHTCSA-N	445.522	3.504	30	40	IHEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C)cc1	409341396	BPDIKOUUJJZXQS-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3cccs3)ccc2O1	703104	VXQFKJGCCBCXHX-GQWAEJPESA-N	425.506	3.829	30	40	IHEB	
COc1ccccc1C(=O)OC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21	2479244	XKYPIYOBWIVQHO-UHFFFAOYSA-N	449.484	3.738	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)o1	9435365	OLYVEDZEHQTVRG-OPAMFIHVSA-N	447.491	3.777	30	40	IHEB	
C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](C(C)=O)c3ccccc3)nc21	12364007	BNYCMYZSRAXWRQ-FQEVSTJZSA-N	431.521	3.704	30	40	IHEB	
Cc1ccc(S(=O)(=O)/N=C2\C=C/C(=N\S(=O)(=O)c3ccc(C)cc3)C(Cl)=C2)cc1	16662857	OJDIILHYAPONFD-VVJAPSPLSA-N	448.953	3.956	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccncc2)C1	19015906	SZAFFVBEDUZPCS-SANMLTNESA-N	427.552	3.666	30	40	IHEB	
N=C(NOC(=O)c1ccccc1)[C@H](Cc1ccccc1)/C(O)=N/OC(=O)c1ccccc1	31638002	ALIGJLBZICSLLG-FQEVSTJZSA-N	431.448	3.913	30	40	IHEB	
CCOc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCC#N	59135923	WPJLBHJHXKYRQB-SDNWHVSQSA-N	425.441	3.798	30	40	IHEB	
C=CCOC(=O)[C@H]1[C@@H](C(=O)O)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl	102846731	FIVWWYSCGLNNRD-PQTTXJEBSA-N	428.910	3.878	30	40	IHEB	
C=CCOc1cccc(NC(=O)CCCN(c2ccc(OCC)cc2)S(C)(=O)=O)c1	222621495	QRMABMLUMJFXAN-UHFFFAOYSA-N	432.542	3.835	30	40	IHEB	
CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	222846489	GSNRFTJAUQFZMF-UHFFFAOYSA-N	425.554	3.747	30	40	IHEB	
Cc1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1C	408740840	IKYXUFNFYKLYIB-LKKXKRCMSA-N	430.327	3.832	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OCC)c2)C(=O)NC1=S	408902018	DPSCSDMQJSSGSU-CPNJWEJPSA-N	436.533	3.785	30	40	IHEB	
O=C(C[C@@H]1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O)Nc1ccc(Cl)cc1	1452130	BQPWARSAOAVUKD-HPMPDSITSA-N	425.901	3.772	30	40	IHEB	
Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N	3450763	HTQPOVOYPJSQTA-UHFFFAOYSA-N	434.521	3.959	30	40	IHEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1	9373920	XJNMFTYTZCZDHK-QFIPXVFZSA-N	438.524	3.709	30	40	IHEB	
Cc1ccc(-n2c(C)cc(/C=N/NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c2C)cc1	12569971	AGHIKNOPOMCEOE-LPYMAVHISA-N	426.498	3.932	30	40	IHEB	
CN1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)CC1	12604890	FZPMSVHGOFNZRG-UHFFFAOYSA-N	437.909	3.543	30	40	IHEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2)cc(OC)c1OC	18190790	XEAWTGAOONSKNR-IVZQSRNASA-N	432.480	3.720	30	40	IHEB	
Cc1sc(NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)nc1-c1ccc(F)cc1	29147035	WHZJZWNACXYDHH-UHFFFAOYSA-N	444.513	3.702	30	40	IHEB	
COc1ccc2c(/C=C3/C(=O)c4ccccc4S(=O)(=O)N3Cc3ccncc3)c[nH]c2c1	32051845	HQNCEWMLAMGMQO-UUYOSTAYSA-N	445.500	4.000	30	40	IHEB	
C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(O)cc1	59523085	ZFUCGEOUQMIXAI-ATCLANSCSA-N	432.502	3.698	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1	102643497	FEJGEZPOFYHAJE-LQQVSHDKSA-N	437.492	3.695	30	40	IHEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccco2)nc1C	102699814	LAVBPFPJMWXLMY-IDTYTIONSA-N	442.449	3.749	30	40	IHEB	
C=CCN(c1ccc(C(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)cc1)S(C)(=O)=O	218391766	YWIPOWCOIMQBKL-FQEVSTJZSA-N	428.554	3.979	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c2c(c1)OCO2	1531292650	XZCNMMKUAZRJIY-LSHDLFTRSA-N	444.285	3.731	30	40	IHEB	
C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)c(OC)c3)N2C1=S	2090668	VYWBJMZESRVWOD-PGRDOPGGSA-N	433.533	3.814	30	40	IHEB	biogenic
N#Cc1cnc(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)nc1N	12609141	ZOZFIOYJXFSCNF-INIZCTEOSA-N	444.476	3.740	30	40	IHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c2)c1	12815223	QRCHAQNPSHJLSH-UHFFFAOYSA-N	433.485	3.529	30	40	IHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)s1	13731858	XPNXECSHWWRDIE-SFHVURJKSA-N	440.500	3.764	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)nc2ccccc2c1=O	16043376	LXASZASAVMWZMP-UHFFFAOYSA-N	440.481	3.539	30	40	IHEB	
CCCCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(Cn2cc([N+](=O)[O-])cn2)o1	19637839	NEGGTRIEPGKASJ-ODCIPOBUSA-N	443.411	3.817	30	40	IHEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	20008419	AQPKZZBDXOYJBH-UHFFFAOYSA-N	429.402	3.627	30	40	IHEB	
Cc1ccc(S(=O)(=O)Oc2cccc(/C=N/NC(=S)NCc3ccccc3)c2)cc1	20368350	XJDPWCPTDGVVHI-LFVJCYFKSA-N	439.562	3.761	30	40	IHEB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(/N=C(\O)c2ccc(Cl)cc2)s1	20486269	GHZPWRIYYUICET-LLVKDONJSA-N	434.930	3.968	30	40	IHEB	
C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cnc3onc(C)c3c2)cc1OC	32905852	UTOMZCUQDQGZDJ-IBGZPJMESA-N	437.496	3.926	30	40	IHEB	
COc1ccc([C@H](C#N)N2CCN(C(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)CC2)cc1	49574698	SXJJYCHRRXJGOO-NRFANRHFSA-N	446.463	3.886	30	40	IHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC	59265958	KWXNXZZABPRBBR-UHFFFAOYSA-N	438.509	3.561	30	40	IHEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N/c1cccc(F)c1	100196139	DWTBAPPZUWJKHH-LWYOUWALSA-N	429.473	3.593	30	40	IHEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101310999	TYQITRANSBZZRH-PXHRADQGSA-N	440.896	3.760	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1Cl	102880152	WDJJCUZZBHDBHV-YDJIHCHBSA-N	446.906	3.861	30	40	IHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1	102891397	JYCOZDSOIAFOAQ-JBCNATCCSA-N	425.481	3.639	30	40	IHEB	
CCOc1ccc(NC(=O)COC(=O)CO/N=C2\c3ccccc3[C@@H]3C=CC=C[C@@H]23)cc1	138015813	FDLKESGTDGEYTL-MWNQXKMBSA-N	432.476	3.827	30	40	IHEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccnc2)cc1OC	1413350	WELWJJOYEVOSDM-OAQYLSRUSA-N	434.448	3.513	30	40	IHEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1	2625543	MPHJKRQWGVZJSI-UWJYYQICSA-N	447.992	3.924	30	40	IHEB	
N#Cc1ccc(Cl)cc1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	9712521	OCSMVUKKQAPLKB-UHFFFAOYSA-N	444.878	3.646	30	40	IHEB	
C=CCN(CC=C)C(=O)Cn1c([C@@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21	16902584	PACAABYYDRDDQR-OAQYLSRUSA-N	428.536	3.753	30	40	IHEB	
COc1cc(OC)c([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)cc1OC	18197971	QDKACZAUWGQPFS-LAJNKCICSA-N	438.509	3.781	30	40	IHEB	
CCn1c(=O)c(/C(CC(=O)NCc2ccco2)=N/Cc2ccco2)c(O)c2ccccc21	100192780	RGBQBZAZDUVYGL-NCELDCMTSA-N	433.464	3.609	30	40	IHEB	
Cc1ccc(N2C(=O)[C@H](/C=N\c3ccc(Br)c(C)c3)C(=O)NC2=S)cc1	408762437	BEYOCIXEMJAWKF-IZBZYRJBSA-N	430.327	3.832	30	40	IHEB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(CC#N)c4ccccc34)C2=O)cc1	409223047	YQABIDXHYBVWKB-UDWIEESQSA-N	446.488	3.848	30	40	IHEB	
C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Br	409235260	OMDFMUGQZJOEMM-LDADJPATSA-N	425.282	3.862	30	40	IHEB	
C=C([C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC)N1Cc2ccccc2C[C@H]1C(=O)O	584577499	JOEDXJHZLPVKRX-NWVWQQAFSA-N	436.552	3.554	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(OC)cc1	6785054	VXFFXTHXPDTJKO-JBCNATCCSA-N	426.513	3.750	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1	9160819	AQBZGPUUWRFPQR-QFIPXVFZSA-N	427.460	3.820	30	40	IHEB	
CC(C)c1ccc(N2/C(=N/C(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9579542	AJLHCNBSZDEUJU-HTSCIXTASA-N	434.608	3.716	30	40	IHEB	
CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(C(=O)O)c3)C(=O)N2CC)cc1	9850919	NFEXQLJRWINYHF-LWVPEANGSA-N	441.509	3.764	30	40	IHEB	
N#Cc1cnc(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)nc1N	12609137	ZOZFIOYJXFSCNF-MRXNPFEDSA-N	444.476	3.740	30	40	IHEB	
C=CCN(C(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)c1nc(-c2ccccc2)cs1	14723623	CKJDTMBYLPKYBQ-MWTRTKDXSA-N	438.553	3.830	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccccn2)cc1	20228137	QRGVFBMJFMGGFZ-QFIPXVFZSA-N	437.540	3.791	30	40	IHEB	
C=CCNS(=O)(=O)c1cc(C(=O)OCc2nc(-c3cccs3)oc2C)ccc1F	40072551	PDSUESLSHSLDPI-UHFFFAOYSA-N	436.486	3.672	30	40	IHEB	
Cc1c(CCC(=O)Nc2ccc3oc(=O)ccc3c2)c(=O)n2c([nH]c3ccccc32)c1C#N	101474721	FBKNRJQWQXFIPR-UHFFFAOYSA-N	438.443	3.639	30	40	IHEB	
N#Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)cc1	102762745	GMUJGWHJIQSGGT-FSSWDIPSSA-N	440.415	3.518	30	40	IHEB	
CCN(CC)S(=O)(=O)c1cccc(N/N=C2/C(=O)N(c3cccc(Cl)c3)N=C2C)c1	103445054	LGUFOATUAZQXGL-FCDQGJHFSA-N	447.948	3.561	30	40	IHEB	
N#Cc1ccc(N2CC[C@H](C(=O)N[C@@H]3CCC[C@H]4CN(Cc5ccccc5)C[C@H]43)C2)c(F)c1	588000146	PCQXMTPSUVYYKW-LYGMZBLVSA-N	446.570	3.941	30	40	IHEB	
N#Cc1c(=O)n(-c2ccc(F)cc2)nc2c(=O)n(-c3ccc(C(F)(F)F)cc3)ccc12	1403566	KKPIYMMJPXDAMP-UHFFFAOYSA-N	426.329	3.566	30	40	IHEB	
CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NC2CCCC2)cc1	2638838	IPAVKGOGHHBRHQ-NRFANRHFSA-N	449.536	3.981	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(C)cc1	6785111	DVZLXSIVHJWYSF-LFVOPCPISA-N	427.570	3.832	30	40	IHEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1	9043868	DYAROISNLVHRMM-ZHHPLPSFSA-N	436.552	3.939	30	40	IHEB	
CC(C)(C)C(=O)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1	9561826	UBMACLPNPZDJJB-UHFFFAOYSA-N	449.532	3.785	30	40	IHEB	
COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(C)cc4)nc3C#N)CC2)cc1	12418592	UOQFZFSKNGRKGB-KPKJPENVSA-N	428.492	3.996	30	40	IHEB	
CC1=C(Br)C(=O)C(Br)=C/C1=N\S(=O)(=O)c1ccc(C)cc1	16807748	SONGXVNDWBAGLD-SFQUDFHCSA-N	433.121	3.655	30	40	IHEB	
COc1ccc(CC(=O)NC/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1OC	18194695	DRDCHQZHDJXEDX-SZXQPVLSSA-N	448.479	3.787	30	40	IHEB	
COc1ccc(NC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35311301	LLGSIZQGCCFMFH-UHFFFAOYSA-N	435.509	3.632	30	40	IHEB	
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C	70691989	JZPSRZBVUXAFOV-RQDINUAWSA-N	426.509	3.504	30	40	IHEB	biogenic
CCOC(=O)c1cccc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)c1	100200906	QTJFLUOEJMVMBX-PDCMTWPWSA-N	430.460	3.510	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccco1	102872857	RNDNMHNJASXELT-NZXCCLHUSA-N	438.524	3.757	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccc(F)cc2)cc1Br	107922254	QGMKFCMGGYQBIQ-LSHDLFTRSA-N	440.338	3.994	30	40	IHEB	
CC[C@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC	409402518	FOQFJMHJGRZWAO-HHDFAXHISA-N	447.329	3.776	30	40	IHEB	
N#CCCC(CCC#N)(S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1	1703754	ZOYNSNMYSHFOOY-UHFFFAOYSA-N	430.551	3.520	30	40	IHEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/C=C/c1ccccc1[N+](=O)[O-]	9137332	FGKHPBBIBRWETB-MUBRZRMLSA-N	447.473	3.645	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1	9435213	ISONFZVPSNTZKU-FQEVSTJZSA-N	434.404	3.975	30	40	IHEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9452899	NUYDBNSIIXYZLT-JGNZBCPXSA-N	449.642	3.715	30	40	IHEB	
CCn1c(CSc2nc(C)c(C)c(C)c2C#N)nc2cc(S(=O)(=O)N(C)C)ccc21	11226716	NMTYTFIJHOBHCQ-UHFFFAOYSA-N	443.598	3.791	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	100913095	USLUVVMJKUGGGL-GKVQKNEHSA-N	444.534	3.551	30	40	IHEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(O)c3)ccc2O1	102618930	NIOJASFNNPBCKZ-JEFHYQBXSA-N	442.471	3.733	30	40	IHEB	
N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21	226669119	FUUZDTUHIRWHNX-KDDXYYHXSA-N	446.510	3.948	30	40	IHEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O	408816124	SOFYUYYTJNYIRS-FOWTUZBSSA-N	441.281	3.989	30	40	IHEB	
NC(=S)N/N=C/c1ccc(OCc2ccc(Br)cc2Br)cc1	409186494	CTKOSIGEMUULLF-UFWORHAWSA-N	443.164	3.958	30	40	IHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)s1	9235131	GOORAHGFQGZAOI-QGZVFWFLSA-N	433.961	3.943	30	40	IHEB	
CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	13482644	DJXNIOUBZDVSAN-UQIDSAAFSA-N	441.524	3.652	30	40	IHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)c1ccccc1	32634660	IZNININBRXJTNV-MYCJLDDUSA-N	441.361	3.909	30	40	IHEB	
N#Cc1cc2c(nc1SCC(=O)OC1CCN(C(=O)Nc3ccccc3)CC1)CCC2	215747701	IFVITMYMVSGWTD-UHFFFAOYSA-N	436.537	3.774	30	40	IHEB	
COc1ccc(/N=C\c2cc(Br)cc(I)c2O)cn1	409102814	UHBXQCRVAOLRQR-SOFYXZRVSA-N	433.043	3.914	30	40	IHEB	
O=C(COc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccccc1	409343903	FWJKDWSELBGGBP-UHFFFAOYSA-N	448.866	3.655	30	40	IHEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12	2399357	WVYBWDZEYVEVTM-JUCPORTRSA-N	446.511	3.594	30	40	IHEB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)N(CCC#N)c1cccc(Cl)c1	3347740	MKZNWAFAHUWRGH-UHFFFAOYSA-N	442.932	3.672	30	40	IHEB	
CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3C=CCC[C@H]31)C(=O)C(=O)N2c1ccccc1	5850047	YFMCCSJZZASRKC-BVFVYWQFSA-N	429.472	3.681	30	40	IHEB	
COc1ccc(N/C(S)=N\c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1	8688005	JAURXXCDCNUAKD-UHFFFAOYSA-N	435.571	3.908	30	40	IHEB	
C=CCNS(=O)(=O)c1cc(C(=O)Nc2nc3ccc(OC)cc3s2)ccc1Cl	12748263	HGRPPAIRAIHFKJ-UHFFFAOYSA-N	437.930	3.675	30	40	IHEB	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc(N)cc(N)n3)c2C#N)C1	31818843	LMPPTHGWFKXKIH-NSHDSACASA-N	430.603	3.846	30	40	IHEB	
N/C(=N\OC(=O)CCCSc1nnc(C2CC2)n1-c1ccccc1)c1cccs1	48364290	MHAPGMGGTMFHAT-UHFFFAOYSA-N	427.555	3.942	30	40	IHEB	
CCOc1cc(/C=N/n2c(S)nnc2CC)ccc1OCc1ccc([N+](=O)[O-])cc1	408861460	AVJYKXOJCRGYMQ-CIAFOILYSA-N	427.486	3.897	30	40	IHEB	
C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4cccnc4)C3=O)c2C)cc1	409237829	JARBXWWYSHKJKU-HYARGMPZSA-N	442.475	3.720	30	40	IHEB	
C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c1	409341368	BGTJCIKIVKIZHW-VXLYETTFSA-N	438.461	3.655	30	40	IHEB	
Cc1n[nH]c(=S)n(/N=C/c2cccc(OCc3ccc(Br)cc3)c2)c1=O	936709	QKMDBNKCYPSHSO-KEBDBYFISA-N	431.315	3.833	30	40	IHEB	
COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1	6878906	FCTNYSAXMJWLSP-BLRPHQBRSA-N	431.901	3.717	30	40	IHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(CC)CC)cc1	9271590	BAOBBYTXZZYBIJ-HOGKFDNTSA-N	438.524	3.916	30	40	IHEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354316	OWWZMYDFKQCXJP-MWTRTKDXSA-N	449.503	3.800	30	40	IHEB	
N#Cc1ccc(-c2ccc(OCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)cc2)cc1	12582559	TVVDLPGRILYTFU-QFIPXVFZSA-N	438.549	3.562	30	40	IHEB	
Cc1nc(-c2cccs2)sc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12676484	BZXXUASNJBMVFO-UHFFFAOYSA-N	446.579	3.903	30	40	IHEB	
COC(=O)C[C@H]1S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccc(OC)cc23)C1=O	101379702	WPVUKGVQRVERPP-XMVGPFMNSA-N	437.521	3.914	30	40	IHEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1	218485244	AOZDPYHNPVWDSO-CQSZACIVSA-N	438.933	3.707	30	40	IHEB	
COc1ccccc1NC(=O)COc1ccc(/C=N\Nc2nc(C)cc(C)n2)cc1OC	409018038	HESWJMUFPUGPSZ-CFRMEGHHSA-N	435.484	3.574	30	40	IHEB	
C#CCN1C(=O)S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O	409054444	GEMKQBRVHLFAQY-RMKNXTFCSA-N	447.104	3.595	30	40	IHEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3cccs3)n2)n(Cc2ccc(F)cc2)c1C	8736181	VVZWFDLSHSYCOL-UHFFFAOYSA-N	435.488	3.518	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9374237	AEFXRKJGJAXZQP-FQEVSTJZSA-N	440.452	3.527	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1F	16729155	FRDCOPPXUJRMEB-NRFANRHFSA-N	426.488	3.673	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CN(C(=O)c2ccccc2)CCO1	19015990	BUDQXIAMBYOQIV-MHZLTWQESA-N	441.531	3.505	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cc(OC)ccc1OC	20264647	MJIIXAKEWBUJOH-OAQYLSRUSA-N	442.512	3.607	30	40	IHEB	
CC(C)NC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O	20466467	DCNFEUQXSDDOPL-NFIYDPBHSA-N	439.600	3.641	30	40	IHEB	biogenic,in-vitro
CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4cccc(C#N)c4)C2)C3)cc1	20503532	ZJAQKSXUMXZEFE-JTHBVZDNSA-N	438.531	3.965	30	40	IHEB	biogenic,in-vitro
Cc1ccc(Nc2oc(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)nc2C#N)cc1	26841738	RFTUJUZLGKZHGY-FSEGOYHTSA-N	426.523	3.979	30	40	IHEB	
Cc1cc(S(=O)(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)c(Cl)cc1Cl	90607661	IEPCRVDOXUGKFE-UHFFFAOYSA-N	426.325	3.801	30	40	IHEB	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O	95681893	WRYSWXOLGMKBKW-UHFFFAOYSA-N	440.083	3.603	30	40	IHEB	
COCCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccc(OC)cc1	96793814	YJPRDJDRSPUAPS-JQBIEYAESA-N	447.944	3.955	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(F)ccc21	100874413	CAIBHXMPSKIZBO-LNVKXUELSA-N	445.541	3.554	30	40	IHEB	
O=[N+]([O-])c1ccccc1-c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)o1	408725102	CUUPEIFCJZNYCF-HZHRSRAPSA-N	448.487	3.686	30	40	IHEB	
C=C[C@@]1(COCc2ccccc2)O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OCc1ccccc1	725343301	ASKJAQWLLAHJKD-LIONHTAISA-N	440.492	3.565	30	40	IHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1	8469341	HCIZYSPOFJUKLY-NRFANRHFSA-N	435.480	3.934	30	40	IHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccs3)oc12	9008542	OJKCUJBISDGNPH-LFVOPCPISA-N	440.521	3.876	30	40	IHEB	
N#Cc1c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)sc2c1CCC2	9995236	AYNOPNITLGVRAM-UHFFFAOYSA-N	426.479	3.618	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(Nc3ccc(OC)cc3)o2)cc1	12421052	DCVNPXYIGSBLRP-UHFFFAOYSA-N	426.498	3.996	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(O)\C=C\c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	13597890	ARPBWAAKMACFGF-XRNAITRYSA-N	449.507	3.915	30	40	IHEB	
Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4)CC3)o2)cc1	21799535	VOTHPONXPCXDMV-VAWYXSNFSA-N	428.492	3.753	30	40	IHEB	
C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O	23402714	QZCRDTFPBKPAHZ-AREMUKBSSA-N	439.471	3.964	30	40	IHEB	
NS(=O)(=O)c1cccc(/N=C2\C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)c1	105849330	VHFIGQQBEUTOSO-GFMRDNFCSA-N	425.897	3.655	30	40	IHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1	250851530	MGQHHJPBPXORSJ-DMEVSYBLSA-N	440.528	3.988	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccccc2OCC#N)C1=O	409052907	BMDPYTHAZZWMEA-RGEXLXHISA-N	448.500	3.759	30	40	IHEB	
CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)ccc1OCC#N	409330083	JLILHRYAZGGFLO-WJDWOHSUSA-N	445.547	3.595	30	40	IHEB	
COc1ccc(-c2nc(SCC(=O)Nc3ccccc3SCC#N)n[nH]2)c(OC)c1	521356939	HLZURYVZKHMYLX-UHFFFAOYSA-N	441.538	3.835	30	40	IHEB	
N#Cc1ccc(OCC(=O)N[C@H](c2cccs2)C2(CO)CCC2)cc1Br	1615610153	DZGAHKPNASQFQN-GOSISDBHSA-N	435.343	3.781	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(OCc2ccccc2)cc1	2701504	AJPAGXAXCZPQKE-FQEVSTJZSA-N	443.503	3.843	30	40	IHEB	
Cc1[nH]c(=O)nc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c1C#N	9984177	XESZUZFUHSFAEK-CQSZACIVSA-N	441.563	3.543	30	40	IHEB	
C[C@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3sccc3C#N)cc2[N+](=O)[O-])C1	12643369	NRZKNWZIYFOUFL-OKILXGFUSA-N	442.497	3.806	30	40	IHEB	
N#Cc1ccc(NC(=O)CN(c2nccs2)S(=O)(=O)c2ccccc2)cc1Cl	12769755	CTVUGMJKHXTOTM-UHFFFAOYSA-N	432.914	3.502	30	40	IHEB	
N#Cc1cccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1	13561847	QTIVNSUYQITNKT-AREMUKBSSA-N	449.562	3.699	30	40	IHEB	
C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N(CCC#N)Cc2ccco2)o1	24828240	GJSGWKRYAYAMGL-CQSZACIVSA-N	430.461	3.976	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1	35898377	YDPREGGQZUTJRB-OOVCCDCVSA-N	441.524	3.650	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	96309645	KRFMPFZHGKIPKI-JOCHJYFZSA-N	445.475	3.589	30	40	IHEB	
COc1cc(C/N=C2/NCCOCCOc3ccccc3Oc3ncccc32)cc(OC)c1	643571852	LAWGESSTNDJANV-UHFFFAOYSA-N	449.507	3.837	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	626255	NGEIFOVGVAGVAM-FQEVSTJZSA-N	429.513	3.880	30	40	IHEB	
O=S1(=O)CC[C@@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)C1	1293452	MVLMCFKBIXHUTR-FNLSEGDXSA-N	444.354	3.908	30	40	IHEB	
CCOC1(OCC)[C@H](/C=C\c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1(OCC)OCC	8445513	CNNIWWDRCRKZFB-KWRJMZDGSA-N	429.473	3.810	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	9187529	DBLBXGQHUZWWIB-MMCXBBQTSA-N	448.997	3.570	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3ccc(N(C)C)cc3OC)S2)cc1	9264768	PJPKKXLAMUIYBB-XDHOZWIPSA-N	425.510	3.830	30	40	IHEB	
COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc(OC)c1O	12349334	ZGICCFRYIPCTQR-BTDLBPIBSA-N	439.493	3.858	30	40	IHEB	
C=CCn1c(Sc2ccc3nnc(C(F)(F)F)n3n2)nnc1-c1ccccc1OC	14284157	UURTZUGPXKVUPY-UHFFFAOYSA-N	433.419	3.747	30	40	IHEB	
C=CCc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c(OC)c1	14827420	DAKNYQSXQYJRKM-UHFFFAOYSA-N	444.553	3.616	30	40	IHEB	
C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=Cc3cc(Cl)ccc3N1[C@@H]2C(=O)c1cccc(OC)c1	101232372	MXSBLONLZBEEEB-CZYKHXBRSA-N	448.906	3.603	30	40	IHEB	
N#Cc1nccnc1N1CCC(CNC(=O)C2c3ccccc3Oc3ccccc32)CC1	206603705	YWZLMCNBJFTYEW-UHFFFAOYSA-N	425.492	3.619	30	40	IHEB	
CCn1c(N/N=C/c2cc(I)c(O)c(OC)c2)nc2ccccc21	408692806	VWPXYQZXWXBZFP-VXLYETTFSA-N	436.253	3.821	30	40	IHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1	8738873	MBGYNYIJJAGGID-LJQANCHMSA-N	436.395	3.692	30	40	IHEB	
CN(CCC#N)C(=O)COC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12	9077081	JWRSUXXSBKXVEW-UHFFFAOYSA-N	429.476	3.550	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1	9135604	ZGYNSHSDZAREQR-HOGKFDNTSA-N	440.515	3.988	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)cc1	9271611	SVOLWZTWELNKMG-WOOAAIBNSA-N	443.569	3.532	30	40	IHEB	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)c(OC)c1OC	9450637	ACJHDSRBMKRDNF-YCRPNKLZSA-N	432.480	3.720	30	40	IHEB	
CC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2Cl)C2=C1C(=O)CC(C)(C)C2	13554393	XVYIHISYEGLCAS-IBGZPJMESA-N	428.838	3.763	30	40	IHEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2)s1	15934777	FCOGMQCREPSROM-BLVKFPJESA-N	433.489	3.953	30	40	IHEB	
C=CCn1cnnc1SCC(=O)Nc1c(C(=O)OCC)sc2nc(C)cc(C)c12	24774254	IRHSSHXLMYBEBJ-UHFFFAOYSA-N	431.543	3.598	30	40	IHEB	
O=C(Cc1csc(-c2ccsc2)n1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35399841	UZWQUNWRBPCBIL-UHFFFAOYSA-N	446.579	3.523	30	40	IHEB	
COC(=O)c1c(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)sc2c1CCCCC2	59253586	UGUQZQBXCSDDHB-UHFFFAOYSA-N	427.526	3.552	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2Cl)cc1	102645843	WVULRUXAQAQIBK-IXCJUEIHSA-N	427.884	3.949	30	40	IHEB	
COCCN1C(=O)[C@@H](CC(=O)NCCC(C)C)S/C1=N\c1cccc2ccccc12	6077772	ZPFIITYRTDQHLH-KHUIZHDGSA-N	427.570	3.970	30	40	IHEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1F	9353825	XVAAHCCSTRKUCZ-OAQYLSRUSA-N	444.478	3.892	30	40	IHEB	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1	9971833	ORXVTBJXXOEWDD-QHCPKHFHSA-N	444.491	3.905	30	40	IHEB	
C=C(C)Cn1nc(C)c(CN2CCC(c3ncc(Cl)cc3S(C)(=O)=O)CC2)c1C	19577980	GCNXOZRRCVXSDG-UHFFFAOYSA-N	437.009	3.908	30	40	IHEB	
COc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccccc2SCCC#N)cc1	95953404	LJQQAJODGDHLGE-UHFFFAOYSA-N	447.582	3.740	30	40	IHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)cc1	100200015	XJZVAJBZILSCMI-PDCMTWPWSA-N	430.460	3.510	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3cccc(C)c3)CC(=O)N2C)cc1	100213115	URQUGTZPXFXYAK-IPVOUAOMSA-N	425.510	3.762	30	40	IHEB	
COc1cc(/C=N/S(=O)(=O)c2ccc(Br)cc2)cc(Br)c1O	100904786	UPVIQNLDVHYHMV-CAOOACKPSA-N	449.120	3.734	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102498319	OCWZYZHRFWRRSI-HOGKFDNTSA-N	431.492	3.794	30	40	IHEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1	242677012	SUOWQHKOZZZXFF-DBXWQHBBSA-N	435.929	3.742	30	40	IHEB	
N#Cc1ccc(CN2CCC(N3CCN(c4cc(C(F)(F)F)ccn4)CC3)CC2)s1	245039115	OFUPALWUAGDTOJ-UHFFFAOYSA-N	435.519	3.820	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(C)ccc1C	409350323	RJXRNUUBTXYJNW-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
O=C(O)COc1ccccc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1	2772307	XKVGNAJJKWAGIW-QHCPKHFHSA-N	444.512	3.963	30	40	IHEB	
CCn1c(CC(=O)Nc2cc(C)cc(C)c2)nnc1SCC(=O)c1ccc(C#N)cc1	9095800	OOVTZEMKEDVMAL-UHFFFAOYSA-N	433.537	3.943	30	40	IHEB	
Cc1sc2ncnc(N/N=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)c2c1C	9442693	OHIMBHMHIBYWEK-NUGSKGIGSA-N	427.511	3.662	30	40	IHEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1C	34715351	NTRSCYKUGOREDT-UHFFFAOYSA-N	433.581	3.880	30	40	IHEB	
CO/N=C(/C)c1ccccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C	35622959	QVLCNXIVRCYNHE-HMAPJEAMSA-N	430.302	3.888	30	40	IHEB	
O=C(Cc1csc(NC(=O)c2ccco2)n1)Nc1cccc(C#Cc2ccccn2)c1	40051058	PXJSNLBPYFGQMY-UHFFFAOYSA-N	428.473	3.964	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccccn2)[C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O	72351470	ZUVMBXXAABERPO-VWLOTQADSA-N	441.531	3.839	30	40	IHEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)oc12	97968792	RIEXCVFJQOLVQC-HXUWFJFHSA-N	447.447	3.900	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCOC)cc1OC	102860122	GOFORFKRMASBKY-HOGKFDNTSA-N	439.508	3.861	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	103730222	NRUZOIJKHKPOIX-YMYHBSLRSA-N	448.997	3.964	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)c(OC)c(OC)c1	984362	QMAGJLZBLKEHOK-HXUWFJFHSA-N	435.476	3.844	30	40	IHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1	8738874	MBGYNYIJJAGGID-IBGZPJMESA-N	436.395	3.692	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccnc1	9313081	OXIMEHCGEAYRPF-IMCUGVDMSA-N	449.551	3.559	30	40	IHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)C1CCCCC1	9451619	JWRXGQLYYRVUMQ-WFJJUKAGSA-N	426.991	3.517	30	40	IHEB	
C[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1N)C(=O)Nc1ccc(C#N)cc1	13113147	NFLAABQWQRFLSL-JTQLQIEISA-N	433.324	3.957	30	40	IHEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccccc3O)nc(N3CCCCC3)n2)cc1	14920585	XNYVYBDKCWOTRH-HMAPJEAMSA-N	434.460	3.665	30	40	IHEB	
Cc1ccc(-c2cc(C(=O)Nc3cccc(C#N)c3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C	33325917	FHGULOZGSZCVPM-HXUWFJFHSA-N	434.521	3.651	30	40	IHEB	
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@H]4C)[nH]c(=O)c32)cc1	38828403	AVEDABZWSJCOGQ-DAYGRLMNSA-N	435.528	3.635	30	40	IHEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101309964	DBTCSWWANGOOKC-HFXWAVGVSA-N	428.579	3.538	30	40	IHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101316964	SVEVPPHXKKRLAJ-CBGCSSRTSA-N	442.606	3.656	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1	102512219	MTWOGADZCWVQEU-YDJIHCHBSA-N	428.554	3.910	30	40	IHEB	
CCCn1/c(=N\C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102918959	ZKTVFFXPLRUVBK-OOAXWGSJSA-N	431.883	3.634	30	40	IHEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)cc1	408589267	LDKBHLHDILOKLO-GSBKWPRFSA-N	445.519	3.802	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	408728537	OHPFMPSXCRLEPV-QQNJPBSNSA-N	438.439	3.653	30	40	IHEB	
C[C@@H](CC[C@H](C)OS(=O)(=O)c1ccc(F)cc1)OS(=O)(=O)c1ccc(F)cc1	1666422	YUZRKVVTHFSXAS-KBPBESRZSA-N	434.482	3.633	30	40	IHEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)ccc1O	9119320	FIGCZFYJMACCBD-CSKARUKUSA-N	426.494	3.798	30	40	IHEB	
CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(C#N)cc1	9426814	QCPIIMJAXRKYHQ-UHFFFAOYSA-N	439.928	3.728	30	40	IHEB	
C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)c2C#N)C1	10186980	ZTNLKDUNZUDMMD-DOMZBBRYSA-N	435.596	3.598	30	40	IHEB	
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCc4cccnc4)cc3)c(=O)c2c1	20714326	UKSMUNPHTHUQJV-UHFFFAOYSA-N	440.503	3.974	30	40	IHEB	
C=CCc1cc(/C=N/NC(=S)NCC)cc(OCC)c1OCc1ccc(C(=O)O)cc1	33698933	HWYWFBPNBHDDFF-AFUMVMLFSA-N	441.553	3.909	30	40	IHEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	101318172	OBQHIVPJHZIGJQ-RRQHQGNBSA-N	448.997	3.801	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c(OC)c1	102737503	JDPXWAQGTGZLNI-HOGKFDNTSA-N	430.460	3.721	30	40	IHEB	
COc1cc(I)c(-c2c(C#N)c(N)nc3c2CCCC3)cc1OC	408981538	VRGBNMGXZXNENQ-UHFFFAOYSA-N	435.265	3.703	30	40	IHEB	
CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409294775	BXLWIIHYRBXBFB-UHFFFAOYSA-N	431.246	3.657	30	40	IHEB	
C[C@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	12918179	SZQNCNDDJTXFGU-CYBMUJFWSA-N	444.885	3.960	30	40	IHEB	
C=CCOc1ccccc1[C@@H]1C(C(=O)Nc2cc(OC)ccc2OC)=C(C)Nc2ncnn21	13564898	VKLMPGRXFQLEOS-JOCHJYFZSA-N	447.495	3.788	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(O)cc2)cc1F	16736502	JWXUTTASIZURHO-NRFANRHFSA-N	434.423	3.713	30	40	IHEB	
Cc1csc([C@@H](C#N)C(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)n1	22764628	VYPBPYUWZMBJSF-INIZCTEOSA-N	442.570	3.643	30	40	IHEB	
Cc1c2c(cc3c1O/C(=C\c1cccs1)C3=O)CN(CCCN1CCOCC1)CO2	32502163	GTVZTWOCDFXPMH-MOSHPQCFSA-N	426.538	3.547	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	102604808	ISLHRHZWFSGYIO-FZVFMAQTSA-N	448.997	3.964	30	40	IHEB	
O=[N+]([O-])c1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1O	409042690	XKZBMRRBQRFVET-OQOIWIOPSA-N	428.058	3.777	30	40	IHEB	
CCN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)S/C1=N/c1ccc(OC)cc1	409231797	KUDYGQHGJQYSGS-FCQQVYGVSA-N	427.438	3.956	30	40	IHEB	
CCOc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3O[C@@H](C)C(=O)O)S2)cc1	409253536	ZMJKUUYNULBTAF-CYUIRQCWSA-N	442.493	3.837	30	40	IHEB	
C/[N+]([O-])=C\CC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	8762148	CURBSSQYJBKQCE-IOXBOXJCSA-N	440.853	3.864	30	40	IHEB	
COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)cc1	9348506	NUGOVBIDPLOYPS-NRFANRHFSA-N	428.448	3.848	30	40	IHEB	
N#CCSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1CCc1ccccc1	12414787	AKKPAXMKMPQMDO-UHFFFAOYSA-N	432.549	3.927	30	40	IHEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1	19633938	BPOSQZXVLJVTMY-KSWFMABOSA-N	441.524	3.650	30	40	IHEB	
Cc1nn(CC(=O)NCC/N=C/c2ccc(-c3cccc(Cl)c3)o2)c(C)c1[N+](=O)[O-]	101647566	PXLKVPJXHSVRRS-SSDVNMTOSA-N	429.864	3.557	30	40	IHEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccccc2)cc1C	226046187	UJPJLAHUNSVXKW-UHFFFAOYSA-N	449.532	3.705	30	40	IHEB	
C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC	408567758	HIQORFNCIBKJBG-FQEVSTJZSA-N	442.472	3.846	30	40	IHEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OC	408897902	JNUPBOZZAGEBPI-HKWRFOASSA-N	448.475	3.553	30	40	IHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1	409145878	PAZFAOKCVMCZDB-LEWISRFLSA-N	431.448	3.705	30	40	IHEB	
COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCC(=O)O	409201478	NLBCUEAZUQCXNT-IMLXPYHXSA-N	426.922	3.901	30	40	IHEB	
C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1OC	3655723	QRRWHQIOKBEDIO-IBGZPJMESA-N	447.472	3.968	30	40	IHEB	
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4cccc(C#N)c4)c(=O)n2C3)cc1	5413553	PHRLLXYCMVCYMN-GHTZIAJQSA-N	425.488	3.655	30	40	IHEB	biogenic,in-vitro
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1	6177251	WCVSBSAAOLZBAL-QKFKETGDSA-N	433.508	3.951	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2nc3ccccc3s2)n(C[C@H]2CCCO2)c1C	57290058	LSIUELSUZOHBGC-QGZVFWFLSA-N	437.569	3.836	30	40	IHEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc1	58144304	WGWMVVATRUEOFZ-XAYXJRQQSA-N	425.492	3.535	30	40	IHEB	
O=C1C(=O)N(Cc2ccncc2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	100610319	BFXIJQULXBQDTO-HOGKFDNTSA-N	446.434	3.614	30	40	IHEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccc(CC)cc2)S(C)(=O)=O)s1	224179558	DPUXRZXSCMCCOD-UHFFFAOYSA-N	440.616	3.564	30	40	IHEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CCC)C2=O)cc1Br	409248833	RKYHIGVGZYCPDA-UKTHLTGXSA-N	442.107	3.526	30	40	IHEB	
CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(OCC(=O)O)c1	409276859	XFSQPEYICDKSSP-UHFFFAOYSA-N	448.523	3.856	30	40	IHEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CNC3CCN(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2	8790390	JVWNUKZYBNZUFV-KUGSLXLQSA-N	438.612	3.768	30	40	IHEB	biogenic
C=CCNC(=S)N/N=C/c1ccc(OC)c(CSC2=N[C@H]3C=CC=C[C@@H]3S2)c1	8895530	RTTRPUQABJMQNX-HKFXUJQTSA-N	430.624	3.878	30	40	IHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(Cl)c4)n(C(C)C)c3nc12	9137747	UWBCXZOFYLBCQB-NHFJDJAPSA-N	431.883	3.805	30	40	IHEB	
Cc1cc(C)c(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c(C)c1	14622542	AVYUUBAKUKUVSR-UHFFFAOYSA-N	443.569	3.880	30	40	IHEB	
O=C(/C=C/c1ccc(Br)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1	16387388	NZKFTRHZGIGTEM-XCVCLJGOSA-N	430.298	3.583	30	40	IHEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1	408612427	VGDRNXWFTCLTNB-UHFFFAOYSA-N	429.325	3.963	30	40	IHEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1cccc2ccccc12	409073106	XHOYAJRNUGYTSM-UHFFFAOYSA-N	442.471	3.905	30	40	IHEB	
Cc1ccc(-n2nnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1	9834427	RPLDEEALTCXHPM-UHFFFAOYSA-N	447.524	3.633	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1OC	13049985	PHJFIHIVAUQXIP-RCDICMHDSA-N	433.508	3.951	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	18059251	YSRVQPIYDLKJHU-JOCHJYFZSA-N	447.491	3.569	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\C(=O)N(CN(C)C)c3ccc(Br)cc32)cc1	19939542	UCJJIJHZYOUEBH-PYCFMQQDSA-N	430.302	3.612	30	40	IHEB	
C/[N+]([O-])=C\c1cccc(OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1	20365301	QVVQWIYNZZPAJX-VULFUBBASA-N	442.869	3.514	30	40	IHEB	
CN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cccc(Br)c2)C3=O)CC1	20503319	NHVINYOPMUQVNI-UNOMPAQXSA-N	429.314	3.518	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@@H](C)C3)nc3ccccn3c2=O)SC1=S	26532154	RQRHPFHHSMZNEH-CFUNFGEESA-N	440.594	3.564	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1	100213083	JDPCIBBAUGXNEA-BIBRTQAFSA-N	429.473	3.593	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOC)cc1OC	102536642	LUINIVKSXCVPHM-NHFXJNLRSA-N	445.899	3.815	30	40	IHEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@H]21	102555163	HIMZMMQCWTUDBM-DBZGDUTOSA-N	442.990	3.530	30	40	IHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102882526	FRBPRIQSTKKXLB-MRJHHRETSA-N	435.480	3.777	30	40	IHEB	
N#C[C@]1(C(=O)O)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	252516197	QMQGLPPCEQPVHH-INMHGKMJSA-N	440.702	3.637	30	40	IHEB	
COc1ccc(/C=C/C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1OC	1820837	FBPUADOCHOWNFH-FNQPIQQGSA-N	440.516	3.787	30	40	IHEB	biogenic
CCCCCn1/c(=N/C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3ccccc3nc21	9158428	AVFMJRLESYETTR-SGWCAAJKSA-N	429.455	3.591	30	40	IHEB	
C=CCN(C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C)c1nc2c(s1)CCCC2	9671797	WQFNONXFOZOABL-UHFFFAOYSA-N	445.610	3.948	30	40	IHEB	
Cc1ccccc1[C@@H](C)NCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	13042185	WURZUBIBMHVPHG-GOSISDBHSA-N	442.585	3.535	30	40	IHEB	
Cc1ccc(NC(=O)COc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	19855779	VMSACHFFOIZTMS-BUVRLJJBSA-N	437.521	3.633	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccsc1	36037493	NAENSSYXXUOWNC-VHSSKADRSA-N	443.546	3.743	30	40	IHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)s1	102537777	XXGYEONHNPWQQP-LFVOPCPISA-N	427.570	3.867	30	40	IHEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2cccs2)nc1C	102863579	OLWMAARCGJQCMY-SXWSKBOKSA-N	444.490	3.909	30	40	IHEB	
CN1C[C@H](C(=O)Nc2cccc(Cl)c2)OC2(CCN(Cc3cccc(C#N)c3)CC2)C1	306135741	OZMXJXPLCPYNBG-JOCHJYFZSA-N	438.959	3.516	30	40	IHEB	
C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408566853	PNCQMBCQSMEGCO-UUMRBEHKSA-N	449.507	3.705	30	40	IHEB	
CC(C)c1n[nH]c(CC2CCN(C(=O)c3cccc(CNc4ncccc4C#N)c3)CC2)n1	1144548082	AOQFLSSIPGOSRS-UHFFFAOYSA-N	443.555	3.902	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OCC	20280650	GHCTXPARFUKTDZ-HXUWFJFHSA-N	444.553	3.685	30	40	IHEB	
CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2ccc(O)c(Br)c2)C1=O	89983534	AFADVKVOAARCEU-LFIBNONCSA-N	430.254	3.982	30	40	IHEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(C(C)C)cc1	102402532	JASNSZBHCLGNMM-MOBKVPTQSA-N	447.539	3.858	30	40	IHEB	
C=CCON1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	104205055	QSBOVONIHHEGAC-CRDJSWOESA-N	425.910	3.551	30	40	IHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OC)c1O	408932827	ZPFHGTGKTMWYNM-WQRHYEAKSA-N	442.468	3.943	30	40	IHEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccccc1Cl	409063926	AQJFAARNCBZHEC-UHFFFAOYSA-N	440.883	3.796	30	40	IHEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3ccco3)c3c(CC)cccc23)C1=O	409138122	YXYRLSZJYZGUIQ-NDENLUEZSA-N	447.516	3.783	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccco1	8837418	MFGCBIMHYWINNX-YDJIHCHBSA-N	438.480	3.798	30	40	IHEB	
Cc1ccccc1/C=c1\s/c(=C(/C#N)c2nc3ccccc3n2C)n(-c2ccccc2)c1=O	9588500	BIUAHBIWHQDBCM-JBKZKCMPSA-N	448.551	3.646	30	40	IHEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)n1	12689206	DJLKGQAMQSSYJV-IBGZPJMESA-N	433.489	3.761	30	40	IHEB	
COc1nc(N/N=C/c2ccccc2C(=O)Oc2ccccc2)nc(N2CCCCC2)n1	16248173	YYFAVBFDVQRKGL-LFVJCYFKSA-N	432.484	3.536	30	40	IHEB	
C=CCOc1c(OC)cc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)NCc1ccccc1	16606778	OWBYZATWPDGJCR-FQEVSTJZSA-N	441.915	3.858	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccco1	20290425	XSGYZAHRSIXGKM-AOMKIAJQSA-N	438.524	3.913	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cnn(CC)c1	36631360	BGLQQZGNOGGFDK-UHFFFAOYSA-N	447.362	3.841	30	40	IHEB	
CC(C)N(CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)C1CCCCC1	58195526	OJQFRFLPZFDBIS-UHFFFAOYSA-N	448.633	3.919	30	40	IHEB	
CCCCCCCn1c(N/N=C(\C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	100171758	YORPGQGOTVYZIN-AFUMVMLFSA-N	430.940	3.883	30	40	IHEB	biogenic
COc1cccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2Cc2cccnc2)c1	102754344	MMMHWDHVZPRMLV-WOOAAIBNSA-N	435.505	3.785	30	40	IHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	102798537	IZWWZGYBCUGTFO-IBOXJLQUSA-N	440.412	3.520	30	40	IHEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccccc1	105757215	OMZIQZWGOZWUKD-XMVGPFMNSA-N	439.537	3.886	30	40	IHEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OCC	169886959	XHRWKDVUDUBKFZ-XDHOZWIPSA-N	427.320	3.559	30	40	IHEB	
COc1ccc(/N=C\c2cc(I)c(OCC(=O)O)c(OC)c2)cc1	408903864	ANWZRLJSRPYFPY-OCKHKDLRSA-N	441.221	3.522	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)[C@@H]1C[C@@H]31	409086123	YNTKMYYJHFEOPR-QMLOXAIHSA-N	443.459	3.561	30	40	IHEB	
Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1cccc(Br)c1	409409399	VAGIMTHIWLELBB-HZVDNRATSA-N	438.325	3.998	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2)nc1C	1481230	LVDGGUQLFRVYNF-INIZCTEOSA-N	438.461	3.922	30	40	IHEB	
COc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)cc1	8951916	WVCKPCRZGRZTBS-UHFFFAOYSA-N	449.532	3.904	30	40	IHEB	
CCOc1ccc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1	12062015	HVOXACDOWOVGOD-UHFFFAOYSA-N	448.500	3.767	30	40	IHEB	
O=C(CCc1ccc(-c2ccccc2)o1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13102580	MAWQGGZGIFQXLM-UHFFFAOYSA-N	437.521	3.989	30	40	IHEB	
COc1cc(Br)cc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)c1O	15018355	GVTYOCXAMGZWKG-DNTJNYDQSA-N	427.262	3.737	30	40	IHEB	
O=C1Nc2c(Br)cc(Br)cc2/C1=N/Nc1ccc([N+](=O)[O-])cc1	15018517	SYORGAZKTDNSFH-UHFFFAOYSA-N	440.051	3.888	30	40	IHEB	
C=CCOc1ccc(/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCC2)cc1OC	58161731	HEDHIMNPBZBQPK-XSEIIIHRSA-N	434.536	3.623	30	40	IHEB	
CC(C)C[C@H](/N=C(\O)N1CCn2c1nc1ccccc12)/C(O)=N/[C@@H](C(=O)O)c1ccccc1	82059619	XBPWLKPUHTUZBZ-AZUAARDMSA-N	449.511	3.967	30	40	IHEB	biogenic
C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)c1	220674645	YYOBDRHHAXOBPD-OAQYLSRUSA-N	432.542	3.833	30	40	IHEB	
C=CCN(c1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1)S(=O)(=O)c1ccccc1	224377247	CTIOQXZSPPUIFZ-UHFFFAOYSA-N	447.516	3.667	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(F)c3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225671158	DFBZIDNPIPZLGT-NNMXDRDESA-N	433.501	3.536	30	40	IHEB	
Cc1oc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2C)c(C#N)c1C	251087712	ZIRNAOODBVKKJS-IVXJUPBISA-N	428.492	3.563	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OCC)c1OS(=O)(=O)c1ccccc1	409087698	ZISXAUKUKANCBR-UYRXBGFRSA-N	427.478	3.898	30	40	IHEB	
COc1ccc(C/C(N)=N/OC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1OC	9380203	FYZRLNMIXKEKJU-NSHDSACASA-N	427.284	3.836	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1OC	17251028	VUSUVUMIZPQJCG-OAQYLSRUSA-N	425.481	3.707	30	40	IHEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639450	PSJMAIPHQSPGFX-ODLVHFPJSA-N	440.896	3.616	30	40	IHEB	
CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@H]1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O	100586148	NXFGKGXCQVROSM-NRSPTQNISA-N	443.532	3.866	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	102866192	CURLYDSYIUTRAQ-NHFXJNLRSA-N	431.404	3.625	30	40	IHEB	
COc1ccc(N2C(=O)/C(=N\Nc3ccccc3)C(=O)N(c3ccccc3)C2=S)cc1	104136191	MYLWVICUQDADSF-QQTULTPQSA-N	430.489	3.828	30	40	IHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc(C)cc1	409408570	RJJPIJWTSHNSQC-DHNNRRLOSA-N	446.503	3.732	30	40	IHEB	
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2cccc3ccccc23)cc1	3199215	VJPPIBYGCMWVGC-UHFFFAOYSA-N	432.505	3.910	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2	8743832	YZHDIHROSSVJNH-QFIPXVFZSA-N	428.444	3.631	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c1	9008912	ANPMUMMLZVUAIG-JOCHJYFZSA-N	430.460	3.877	30	40	IHEB	
CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)c1=O	9638555	UXGIDUBPPSVZJO-BRJLIKDPSA-N	436.903	3.698	30	40	IHEB	
C[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	12875641	BIQQJSWPUILQKQ-CPMQRSQLSA-N	446.588	3.662	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1	20561384	NAMNWSRSYWTPFU-OYYNGEPBSA-N	431.916	3.906	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1[C@H](C)NC(=O)c1ccccc1	33618321	QISRTJLOGQPFJU-HNNXBMFYSA-N	439.516	3.825	30	40	IHEB	
COc1ccc(CCc2n[nH]c(/N=C(\O)COc3ccc4c(C)cc(=O)oc4c3)n2)cc1	95480879	PPZHTXNHLRQFAK-UHFFFAOYSA-N	434.452	3.680	30	40	IHEB	biogenic
CCN1C(=O)/C(=C\c2cccc(OCC(=O)O)c2)S/C1=N/c1ccc(C(=O)OC)cc1	100233400	BJVQLENFOSRFOL-FOKRSCQRSA-N	440.477	3.561	30	40	IHEB	
O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	102597584	CNPRLWWSVSNLDZ-SELCWUDQSA-N	438.436	3.680	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102710655	ZJTRRPMDSOAHTD-MRJHHRETSA-N	426.488	3.598	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(F)cc1	102867310	VVNZVEHPDRJYHG-MRJHHRETSA-N	427.472	3.929	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1	222539108	JDFAEVINEAOXPD-LJQANCHMSA-N	447.513	3.651	30	40	IHEB	
N#CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCOCC3)cc2s1	408749288	NDHXOXQZQREYEH-UHFFFAOYSA-N	438.534	3.637	30	40	IHEB	
C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)OCC)C1=O	409067953	DZKWGOKKJMJOKH-NTEUORMPSA-N	426.288	3.613	30	40	IHEB	
Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	894352	QTFGMDHJPQQKTJ-UHFFFAOYSA-N	439.566	3.937	30	40	IHEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1	6197080	HJNJKZULDBXRLG-OAQYLSRUSA-N	435.480	3.852	30	40	IHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCc1nc2sc(C)c(C)c2c(=O)[nH]1	8752009	PMXZCCVDRFMNRZ-UHFFFAOYSA-N	444.630	3.700	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccncc1	9145512	MLIGECFPQFILKP-UHFFFAOYSA-N	438.538	3.875	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@H](C)C3)nc3ccccn3c2=O)SC1=S	26532164	RQRHPFHHSMZNEH-ZAKVZCPOSA-N	440.594	3.564	30	40	IHEB	
CN(C)/C=C1/S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O	31929325	RGZXZOCDVIJVGV-OFUYBPKBSA-N	427.960	3.629	30	40	IHEB	
C=C(C)CN1CCN([C@H](C(=O)O)c2cn(Cc3ccccc3)c3cc(C(=O)O)ccc23)CC1	36359568	SXJANFRLHIJOEQ-DEOSSOPVSA-N	447.535	3.707	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2c(OC)ccc3ccc(OC)cc23)C1=O	409077338	DSNAOWKUCFKEEP-PDGQHHTCSA-N	441.505	3.815	30	40	IHEB	
COc1cccc(/C=N/n2c(C)nc3c([nH]c4ccc(Br)cc43)c2=O)c1OC	2222222	DQFQTFWSTRXLRF-LSHDLFTRSA-N	441.285	3.848	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1	9110304	HBBKKCFUZYVMAD-CQSZACIVSA-N	429.479	3.645	30	40	IHEB	
C=CCOc1ccc(C(=O)N2CCC(c3nc4ccccc4cc3C(N)=O)CC2)cc1OC	12327840	XKJZNVYGBZPQHD-UHFFFAOYSA-N	445.519	3.927	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	14011147	IFKJTIOFFICHQU-YBEGLDIGSA-N	426.856	3.888	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1	19925726	JJZGETJBCZFXEX-QFIPXVFZSA-N	438.524	3.624	30	40	IHEB	
CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cc(OC)c(OCC)c(OC)c2)C1=O	78726001	HDEWXGYMAGSKRU-SFQUDFHCSA-N	439.464	3.930	30	40	IHEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCC(O)(Cc2ccccc2)CC1	82051429	OUNZEIYMOPNVQS-DFTQXPNVSA-N	439.596	3.583	30	40	IHEB	biogenic
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCO)cc1	102596999	WWOUTGMVLVPUNP-WOOAAIBNSA-N	444.325	3.987	30	40	IHEB	
C=CCOc1cccc(NC(=O)CCCN(c2ccccc2OCC)S(C)(=O)=O)c1	222613453	TURBTTBLORFBKA-UHFFFAOYSA-N	432.542	3.835	30	40	IHEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(F)cc1	1387133	DUKLYTACAROTGN-HMXCVIKNSA-N	448.450	3.823	30	40	IHEB	
CCCCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12	2249428	HLYHOIOXUOJIIA-VULFUBBASA-N	445.483	3.877	30	40	IHEB	
Cc1nn(-c2ccccc2)cc1/C=N/Nc1ncnc2c1nnn2Cc1ccccc1Cl	8382972	GNGPWALFIJJUJV-KBKYJPHKSA-N	443.902	3.863	30	40	IHEB	
O=C1C(=C2SCCS2)C(=O)C(=C2SCCS2)C(=O)C1=C1SCCS1	8387016	CVLKHIRVZCZDEJ-UHFFFAOYSA-N	432.660	3.782	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1Cl	8980957	LCEBJBKPNRWBFO-GHNGSUTGSA-N	434.945	3.784	30	40	IHEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	9041559	QXKNTHCHHLHZCK-SELCWUDQSA-N	444.827	3.535	30	40	IHEB	
Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)c12	10772362	JNDOVSQDKLLRBG-INIZCTEOSA-N	439.475	3.999	30	40	IHEB	
COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1[N+](=O)[O-]	17096971	CZHGTKPPVBCDGO-JTQLQIEISA-N	430.511	3.788	30	40	IHEB	
CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N(CCC#N)c1ccccc1F	23820506	QVPUFWBNGSFQAU-UHFFFAOYSA-N	437.302	3.950	30	40	IHEB	
CC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C	32563070	LNKVVRRTPUKCNG-NSDYXAQKSA-N	440.569	3.740	30	40	IHEB	
C=Cc1ccc(S(=O)(=O)ON2C(=O)C(c3ccccc3)=C(c3ccccc3)C2=O)cc1	98086365	GTBVADBCVKQVNS-UHFFFAOYSA-N	431.469	3.930	30	40	IHEB	
C=CCN(c1ccc(C(=O)N[C@@H](CC)c2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O	218392965	GEBZEUBSLRXVNQ-IBGZPJMESA-N	432.542	3.537	30	40	IHEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O	408816951	KIPBJLZDMDEEHV-FOWTUZBSSA-N	443.322	3.845	30	40	IHEB	
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	845128	UYQFLKQMJMBQGN-MRVPVSSYSA-N	438.307	3.559	30	40	IHEB	
COc1ccccc1NC(=O)[C@@H]1CC(=O)N/C(=N/N=C(/C)c2ccc(Cl)cc2)S1	1299764	HEMSFUWBFLKVIR-VJUVOTIISA-N	430.917	3.689	30	40	IHEB	
CCCOc1ccc(/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)c(O)c1	2632611	QZQDXNZRJAAKGT-BZLIYVJTSA-N	433.411	3.584	30	40	IHEB	
C=CCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1	3455305	IWJAHNMPZWJWPC-UHFFFAOYSA-N	443.569	3.699	30	40	IHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1	8825543	IENUKGSCRUCRMI-UHFFFAOYSA-N	432.354	3.527	30	40	IHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)C1CCCCC1	9446687	YWZBRPZTAXFMNF-FOQCPVEISA-N	430.954	3.661	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccs1	24334280	VQHGKSUXXBYJLE-YCRPNKLZSA-N	440.565	3.992	30	40	IHEB	
C=CCn1cc(CN2CCC(C[C@H]3CC(c4ccccc4F)=NO3)(C(=O)O)CC2)c(C)n1	72389712	YCLYHNWTAQJXFU-LJQANCHMSA-N	440.519	3.767	30	40	IHEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)c1	102618752	XKWDIZVMNVLSEY-IDTYTIONSA-N	443.506	3.878	30	40	IHEB	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)o2)ccc1Cl	169305624	GFXHOXSPAONPJO-XBOJGQCSSA-N	436.851	3.685	30	40	IHEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2C)cc1	408776673	PYTGHXMVHFQQAH-BUVRLJJBSA-N	439.537	3.892	30	40	IHEB	
N#CCNC(=O)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F	2756498	CXFLCXKADUUTPN-GHMZBOCLSA-N	428.212	3.559	30	40	IHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1	8739363	NWUFWEVSYWQEEX-HXUWFJFHSA-N	448.431	3.561	30	40	IHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(OCC)cc1	12411779	WXGQZUHJFQKJAR-DCLXLUIPSA-N	433.504	3.879	30	40	IHEB	
CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)cc1	12775010	PPCYRHRBKQICHA-UHFFFAOYSA-N	440.550	3.545	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)c1	16734744	AFMUKYGHMBPTNZ-UYGSHGSRSA-N	449.503	3.776	30	40	IHEB	
CC(C)(O)[C@@H]1O[C@@H]2CC[C@@]3(C)[C@](O)(CC[C@@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=CC1=O	71789709	ACNHBCIZLNNLRS-HPRAZPDASA-N	435.564	3.957	30	40	IHEB	in-vitro
Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=S)Nc3ccccc3)c3ccccc32)cc1	100511518	NWHKTXGPABZDJG-QYQHSDTDSA-N	443.532	3.671	30	40	IHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101309381	LJZLHCFNFFZWAL-FZVFMAQTSA-N	448.997	3.801	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102803427	CFQSETHYORABNB-MOBKVPTQSA-N	449.482	3.933	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1OC	102884482	BFZASXUCLMJPEO-MOBKVPTQSA-N	439.508	3.941	30	40	IHEB	
COC(=O)COc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC	409029431	AVKNJGMJXYUYQD-FPQMYIDKSA-N	440.699	3.614	30	40	IHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccc(C)cc1	409408654	KLLBNXPGIABVKE-DHNNRRLOSA-N	444.487	3.754	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1	838640	ANWAWVKSAVBQTG-OSPHWJPCSA-N	449.503	3.944	30	40	IHEB	
CNc1ccccc1C(=O)N/C(=N/c1nc(C)cc(C)n1)NCCc1c[nH]c2ccccc12	2339044	NGHVNCCERBIZOZ-UHFFFAOYSA-N	441.539	3.866	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1	2639339	CTDRRYIPQMAFJO-UHFFFAOYSA-N	446.579	3.894	30	40	IHEB	aggregator
COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]1S/C(=N\c2ccc(Cl)cc2)NC1=O	2665158	KYNWHVIOFGFJJD-OAHLLOKOSA-N	434.861	3.505	30	40	IHEB	
CCCCn1/c(=N/C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222389	AIEFZCFEGGBAQL-BYNJWEBRSA-N	439.519	3.987	30	40	IHEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccc(F)cc1)c1ccc(F)cc1	12874104	JYMTYVULBABVII-IBGZPJMESA-N	428.464	3.502	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)cc1	20149641	MFOJQPGEOSBSJJ-IBGZPJMESA-N	443.569	3.689	30	40	IHEB	
C=CCn1c(SCC(=O)NCCCN(C)c2ccccc2)nnc1-c1ccoc1C	22091110	NKXSQCZUTMLLAR-UHFFFAOYSA-N	425.558	3.767	30	40	IHEB	
N#CCCn1cc(/C=C/C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c2ccccc21	23873415	WEKVGMKCVHMJHW-VQHVLOKHSA-N	440.547	3.847	30	40	IHEB	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@]23O[C@H]13	27619962	SCULJPGYOQQXTK-NPYRLWOYSA-N	442.552	3.800	30	40	IHEB	
COc1cc(-c2c3cnn(C(C)C)c3nc3c2sc(=O)n3CC#N)cc(OC)c1OC	85412656	OHEWYNCUTQKWKE-UHFFFAOYSA-N	439.497	3.605	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2)nc1C	102803590	PIZHOKQIGAEZIY-GROYHEBESA-N	434.473	3.864	30	40	IHEB	
C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408807866	LGFVNMXMJUTMTR-FOWTUZBSSA-N	427.254	3.680	30	40	IHEB	
CCOC(=O)COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC	409032042	INUORZBRJJJXAO-GYRAYZOKSA-N	434.308	3.741	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OC)c(O)c2)C1=O	409052118	GCRACYWEFLZYSF-PDGQHHTCSA-N	439.489	3.571	30	40	IHEB	
C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC	409326367	AZOCSVYHECPYOD-LFIBNONCSA-N	432.548	3.868	30	40	IHEB	
CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccc(Cl)cc3)c(C#N)cc2c1	19519951	BFBVYGJPBQCASF-UHFFFAOYSA-N	444.944	3.939	30	40	IHEB	
N#CCCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	21713589	JHRITPNLUILVJF-UHFFFAOYSA-N	438.855	3.606	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC2CCCCC2)nc2cc(Cl)ccc2c1=O	32911041	OOZKRQHBICCCIS-ZDUSSCGKSA-N	448.976	3.875	30	40	IHEB	
CC(=O)c1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1	34854194	FZQQXTLVOLBRFL-MRXNPFEDSA-N	436.581	3.708	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1	101287545	XCJJPUSSXMIMRJ-AYWGPLOBSA-N	442.471	3.974	30	40	IHEB	
CCCCOc1cccc(N2/C(=N\C(=O)C(CC)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310552	DZRMXUAJPIVELE-YTCPRFGJSA-N	438.615	3.903	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	102559008	LNPSSBMPBPXQBP-YFZFPPMRSA-N	441.524	3.650	30	40	IHEB	
COc1cc2c3c(c1)/C(=N/c1ccccc1OC)C(=O)N3C(C)(C)C=C2CN1CCOCC1	675020316	VQCOOKUPIBFETJ-VYIQYICTSA-N	447.535	3.679	30	40	IHEB	
Cc1ccc(CN2CCC3(CC2)OC(=O)N2CCN(Cc4ccccc4)C[C@@H]23)cc1C#N	1549161302	GLLPAFIDIHBBJB-XMMPIXPASA-N	430.552	3.538	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Br)c1	9374652	RKCYOAYTJPJXBK-GOSISDBHSA-N	430.298	3.982	30	40	IHEB	
N#Cc1ccc(-c2ccc(OCC(=O)N3CCN(C(=O)c4cccs4)CC3)cc2)cc1	13096013	JDRDDYFJYKKIJN-UHFFFAOYSA-N	431.517	3.650	30	40	IHEB	
CC1CCN(c2ccc(C(=O)N3CCN([C@H](C#N)c4ccccc4)CC3)cc2[N+](=O)[O-])CC1	49581240	RPBRAZPYSNTGDU-XMMPIXPASA-N	447.539	3.854	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1	102539187	CVAIVAPPGKCPLA-JBCNATCCSA-N	426.488	3.598	30	40	IHEB	
CC(=O)Nc1ccc(N2C(=O)C[C@@H](S/C(=N/C#N)Nc3ccccc3Cl)C2=O)cc1	113563846	MHDNIVWXCFJOMN-QGZVFWFLSA-N	441.900	3.613	30	40	IHEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC	409129781	MGAJOPANMIONFW-OQLLNIDSSA-N	428.304	3.705	30	40	IHEB	
COc1ccc(C(=O)/N=C(\Nc2nc(C)cc(C)n2)Nc2cc(OC)ccc2OC)cc1	9446526	KSJQUWPQQCHOMV-UHFFFAOYSA-N	435.484	3.840	30	40	IHEB	
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)C1=O	9789296	QATBYIQSTQRJNG-SFHVURJKSA-N	436.283	3.951	30	40	IHEB	
C[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)c2C#N)C1	10186983	ZTNLKDUNZUDMMD-SWLSCSKDSA-N	435.596	3.598	30	40	IHEB	
CCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(OC)c3)S2)cc1OC	12042378	WPXKOTMFNWYGER-RXULLKCLSA-N	427.526	3.657	30	40	IHEB	
COC(=O)c1sc(NC(=O)c2cccc(I)c2)c(C#N)c1C	13894198	CSSXGDRLCVMIMA-UHFFFAOYSA-N	426.235	3.572	30	40	IHEB	
CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)CN=C(c1ccccc1)c1ccccc1)[C@@H]3C2	34556545	GWFWLGONUVZQPT-DNRQZRRGSA-N	436.577	3.891	30	40	IHEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1	226087802	BNGQBIJSPQFUCJ-UHFFFAOYSA-N	449.532	3.591	30	40	IHEB	
COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1OCC(=O)O	408932282	VIKRISYGRKNAGF-WSDLNYQXSA-N	449.301	3.508	30	40	IHEB	
COC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409403964	NXYMGMMRKVVDSC-QGZVFWFLSA-N	427.460	3.886	30	40	IHEB	
N#Cc1cccc(NC(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c1	3221641	ZMSZLLIOMQNMSR-MRXNPFEDSA-N	425.539	3.788	30	40	IHEB	
CCOc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1	4763464	KUZRGNMDRJPKED-ONTRVFCTSA-N	441.524	3.650	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2	9463029	RGLNRRFMBTWJQN-NRFANRHFSA-N	435.407	3.968	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(C)c(C)c2)cc1OC	18198958	SCMSUHXYTJEOIW-HXOBKFHXSA-N	445.523	3.910	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c(C)c1	19928925	RDJFFHLZQNVINH-JOCHJYFZSA-N	438.499	3.839	30	40	IHEB	
CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OC	19973743	AMYYLIQVVVLXDX-UHFFFAOYSA-N	425.481	3.592	30	40	IHEB	
N=C1S/C(=C\c2ccc(OCC(=O)O)c(Br)c2)C(=O)[C@@H]1c1nccs1	33651823	RAVCCFOGQXKTRC-QWHGACLASA-N	439.312	3.787	30	40	IHEB	
C=CC(C)(C)c1[nH]c2cc3c(cc2c1C[C@H]1NC(=O)C2=CCCN2C1=O)C=CC(C)(C)O3	44606410	OFQKTZRDRXZBON-LJQANCHMSA-N	431.536	3.973	30	40	IHEB	biogenic
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102374330	CJSWWZJBHPOQBO-MRJHHRETSA-N	435.480	3.775	30	40	IHEB	
Brc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1	408724351	CCMQUTNHHIMCQR-DEDYPNTBSA-N	434.342	3.654	30	40	IHEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Cl)c1OCC#N	408843711	AUAICOOVPWYXFG-CXUHLZMHSA-N	439.855	3.534	30	40	IHEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1	409341618	FRTWHLHRPNOBEE-DHDCSXOGSA-N	447.394	3.681	30	40	IHEB	
COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1Cl	657663	YZHFKYKZHVETEP-DNTJNYDQSA-N	428.739	3.857	30	40	IHEB	
CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3[C@H]1[C@@H]1C=C[C@H]3C1)C(=O)C(=O)N2c1ccccc1	8453229	MZQHFXGRJOXEQH-LGQYQGGXSA-N	441.483	3.536	30	40	IHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1	8996461	ZGOKKCMEAQIERW-OAQYLSRUSA-N	444.443	3.660	30	40	IHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(O)c(OC)c1	9086019	PCCUDGBIHUGNAH-LJQANCHMSA-N	426.425	3.687	30	40	IHEB	
Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2	9311470	HCFKUJNQNIJULV-UHFFFAOYSA-N	438.578	3.505	30	40	IHEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)cc1	13507910	KHBZYTPLQFJYCO-HSZRJFAPSA-N	437.540	3.523	30	40	IHEB	
CN/C(=N\c1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	18167154	QDXOOXVGJLXHTL-INIZCTEOSA-N	448.342	3.730	30	40	IHEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2cccc4ccccc24)[C@H](C#N)C(=O)N3)cc1	19961539	HKHLTMQFSFLZGB-VQTJNVASSA-N	437.459	3.899	30	40	IHEB	
C=CCc1c(OCC(=O)Nc2ccc3c(c2)OCO3)ccc2nc3n(c(=O)c12)CCCCC3	20761025	IGNJTNJABAAKBU-UHFFFAOYSA-N	447.491	3.598	30	40	IHEB	biogenic
CCN(CC)C(=O)c1c(C)nc(S[C@H](C)C(=O)NC2CC2)c(C#N)c1-c1ccco1	32672364	OAIPFNZACNZLEN-CQSZACIVSA-N	426.542	3.763	30	40	IHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c([N+](=O)[O-])cc1OC	108192174	YDBODZXJDVSZNF-ZVHZXABRSA-N	430.420	3.871	30	40	IHEB	
COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1C	409013072	MDPNKCGMOMPISC-VULFUBBASA-N	443.459	3.651	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Cl	409058099	RFIUMDRMSDXGHH-RIYZIHGNSA-N	433.247	3.930	30	40	IHEB	
COc1cc2c(cc1CN1CCC[C@@H]1c1cccc(Nc3ncc(C#N)s3)n1)OCO2	585294712	UIZZOTJRGBYJQS-QGZVFWFLSA-N	435.509	4.228	30	40	IHEB	
N#Cc1ccc(OCC(=O)N[C@@H](c2cccs2)C2(CO)CCC2)cc1Br	1615610155	DZGAHKPNASQFQN-SFHVURJKSA-N	435.343	3.781	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@H](C)C2)cc1	9427649	SSQPPXHJFXBZCY-FVJLSDCUSA-N	436.537	3.590	30	40	IHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(COc2ccccc2)o1	13149645	CWMZUTIKETVMDG-UHFFFAOYSA-N	439.493	3.582	30	40	IHEB	
COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1OC	409049889	YNIHQCQPIKFOEH-NHSRLQQBSA-N	438.483	3.930	30	40	IHEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)ccc1O	8926686	WHGFFTPYUSUXIH-LJQANCHMSA-N	431.872	3.669	30	40	IHEB	
C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(C#N)cc1	9814465	GGNSHVQQGBXPNT-OAHLLOKOSA-N	439.899	3.634	30	40	IHEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1	20264690	LNXVWONZZQOYKP-OAQYLSRUSA-N	426.513	3.907	30	40	IHEB	
C#CCOc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(OC)nn2)cc1OCC	32089603	CXGIEBMTURXOLI-INIZCTEOSA-N	433.468	3.514	30	40	IHEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1	137471742	OKVQXVAYKDDNCZ-OCCRYCDCSA-N	429.488	3.780	30	40	IHEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	9958325	NWAACWSVVUEVQT-INIZCTEOSA-N	443.297	3.674	30	40	IHEB	
C=CCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(F)ccc4N3[C@@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O	13690581	HUDXZHXDVGQACG-DOIPELPJSA-N	436.870	3.733	30	40	IHEB	
C#CCN(Cc1ccco1)c1nc(N2CCCC2)nc2c1CN(Cc1ccccc1)CC2	19014185	MZUMBASAHOQDEP-UHFFFAOYSA-N	427.552	3.868	30	40	IHEB	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/c1cc(Br)c(O)c(Br)c1	77024196	BOBXFWGFAPFGLO-UHFFFAOYSA-N	441.035	3.898	30	40	IHEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1	102750242	LJLWDTAFOSVUMY-NHFXJNLRSA-N	436.899	3.707	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc1	102896925	FYCLLHODDMKSSH-MOBKVPTQSA-N	447.443	3.681	30	40	IHEB	
COc1ccc(-c2cc(C(F)(F)F)nc(N/N=C/c3c(C)nn(C)c3F)n2)cc1OC	252488458	ISDJMTZPVPLPAM-PGGKNCGUSA-N	438.385	3.807	30	40	IHEB	
COc1ccc(C(=O)O/N=C2\CCc3c(Br)ccc(OC)c32)cc1[N+](=O)[O-]	409144465	JXPMVPYYCWSPEU-DEDYPNTBSA-N	435.230	3.882	30	40	IHEB	
COC(=O)c1ccc([C@H]2C(C(=O)OC(C)(C)C)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	808927	HJIIOBASMSTLIN-QGZVFWFLSA-N	427.497	3.742	30	40	IHEB	
COc1ccc(N2C(=O)[C@H]3CS[C@@H](c4ccc(C#CC(C)(C)O)cc4)N3C2=S)cc1	1101478	NNDGCNZDUUTIKS-CTNGQTDRSA-N	438.574	3.565	30	40	IHEB	
N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O	8382668	JARLZQQNQKOMSB-UHFFFAOYSA-N	427.482	3.781	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)cc1	9328230	DRCDWBRFGMKXIZ-OAQYLSRUSA-N	425.481	3.794	30	40	IHEB	
COc1ccccc1-c1nnc(SCC(=O)N[C@@](C)(C#N)C2CC2)n1-c1ccccc1	9509513	GFTNXQSVUURYLS-QHCPKHFHSA-N	433.537	3.843	30	40	IHEB	
C=CCN(CC(=O)N1CCc2sccc2C1)S(=O)(=O)c1cccc(C(F)(F)F)c1	25006480	ZUYQHRYUQHNAKE-UHFFFAOYSA-N	444.500	3.529	30	40	IHEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C	32508479	PKKGOHXQSNKSMX-QSDHIIRHSA-N	437.631	3.633	30	40	IHEB	
Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCC(=O)O)cc1	33586264	CDIJNXKFRRDMFF-VULFUBBASA-N	443.459	3.630	30	40	IHEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1	102532102	OCQOMNWYJMMNQV-ZHHPLPSFSA-N	436.552	3.939	30	40	IHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1	102598614	HFYNWYMARQHYQQ-WOOAAIBNSA-N	449.488	3.552	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1C	408589835	NBRRWXBHJWDECA-HGECPXMJSA-N	432.480	3.842	30	40	IHEB	
COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1OS(=O)(=O)c1ccc(C)cc1	408887334	PTAYHKSXFFOADW-WSDLNYQXSA-N	442.453	3.521	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)cc1	409344568	HCMJZNAWYMNVDQ-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
COc1ccc(/C=C2\SC(=S)N(/N=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC	16693372	AILXYQGNSGBDCP-TZRLVWCCSA-N	444.534	3.956	30	40	IHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1cccc(Cl)c1	20309140	HYOGHINLAXRARV-SFHVURJKSA-N	435.307	3.839	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1C	33714079	LWELAFOOOUQHJB-KRWDZBQOSA-N	435.553	3.994	30	40	IHEB	
Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCN([C@@H](C#N)C(C)C)CC3)c2Cl)cc1	78802984	RXLFMGXVMWHVMS-CZQLGGELSA-N	439.991	3.907	30	40	IHEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1cccc(Cl)c1	218667136	SOOOTMFQUHOIDG-BBTUJRGHSA-N	435.929	3.742	30	40	IHEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccccc1	244659748	HIBAYBYCNIOLTE-KNNWPQOTSA-N	428.488	3.661	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O	408728536	OHPFMPSXCRLEPV-FGEXJBCWSA-N	438.439	3.653	30	40	IHEB	
NC(=S)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1	409383910	OLQJYSVEZVYRCY-UFWORHAWSA-N	443.164	3.958	30	40	IHEB	
N#Cc1c(SCC(=O)NCC(=O)O)nc2c(c1C(F)(F)F)C[C@H](c1ccccc1)CC2	8382617	XEUMHNUGGROYOV-CYBMUJFWSA-N	449.454	3.537	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(CC)cc2)cc1	16733159	OVEJOYIGYFWVFK-QHCPKHFHSA-N	434.536	3.954	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccn1	20230767	CNFNYEYIVDFTKJ-QFIPXVFZSA-N	437.540	3.709	30	40	IHEB	
O=C(C[N+]1=C2SC=C(c3ccc(I)cc3)N2CC1)c1ccccc1	20509039	YXZKWQBRHWPFML-UHFFFAOYSA-N	447.321	3.903	30	40	IHEB	
N#CCc1ccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	23258011	OXNWUDGNVVFFAT-AREMUKBSSA-N	441.575	3.900	30	40	IHEB	
CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OS(=O)(=O)c1ccccc1	408883897	VEOPFVZUUSECOW-LPYMAVHISA-N	442.453	3.602	30	40	IHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c([N+](=O)[O-])cc1OC	409408517	YDBODZXJDVSZNF-UHFFFAOYSA-N	430.420	3.871	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1O	1461687	YFGWNRAKKQFRHO-KRWDZBQOSA-N	426.266	3.896	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1	2476100	BGWUKLOCKNLOGA-HNNXBMFYSA-N	431.583	3.883	30	40	IHEB	
C/C(=N\OCC(=O)O[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2	8130526	YGXWQKRDENTFEA-PZFNWCSVSA-N	427.497	3.873	30	40	IHEB	
O=C(/C=C1\S/C(=N\Cc2cccnc2)N(Cc2cccnc2)C1=O)Nc1ccccc1	9892271	FJJJPXRPQYMUBE-KTAJVBQSSA-N	429.505	3.631	30	40	IHEB	
C=CCS(=O)(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)CC1	12182511	LVOSNRKUGVQPQK-JKSUJKDBSA-N	434.528	3.912	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCc2ccc(N3CCCCC3)cc2)cc1)S(C)(=O)=O	13649651	FJFXXINARKPKDJ-UHFFFAOYSA-N	427.570	3.559	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1	20561703	JJODYIVJJCBWJV-VVZMZAKNSA-N	425.525	3.950	30	40	IHEB	
C=CCN(CC(=O)Nc1ccc(OC(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1	22739112	DQLLRAQVLJOUPF-UHFFFAOYSA-N	430.860	3.757	30	40	IHEB	
N#Cc1cccc(C(=O)N2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)c1	36707986	QBCVTNJAJLKDHD-UHFFFAOYSA-N	435.531	3.914	30	40	IHEB	
CN1/C(=C\C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)C(C)(C)c2ccccc21	36748813	GIJVFVOBIYBLKD-BKVHRCCISA-N	437.927	3.988	30	40	IHEB	
Fc1ccc(/C=N/Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1	59639036	LFGUWTBQVOTKLB-YDZHTSKRSA-N	427.871	3.690	30	40	IHEB	
C=CCc1cc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc(OC)c1O	72393265	VKLMBOPODHBWHQ-LJQANCHMSA-N	432.524	3.654	30	40	IHEB	
N#Cc1cn(-c2ccc(Cl)cc2)c(=O)n(Cc2ncc(C(F)(F)F)cc2Cl)c1=O	1401578	PFVWNZWXYAPUFK-UHFFFAOYSA-N	441.196	3.640	30	40	IHEB	
COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O	20030221	SAFOJKMWXHIUDH-HGRVXWNJSA-N	430.457	3.920	30	40	IHEB	
Cc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	101310724	PCYNRYAJWOURHH-LPDJZZSPSA-N	428.579	3.538	30	40	IHEB	
C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1	222539278	HBWITRGWBXYSSB-LJQANCHMSA-N	447.513	3.651	30	40	IHEB	
C=CCOc1ccccc1CN1C(=O)[C@](O)(CC(C)=O)c2cc(Br)ccc21	8818495	RQMHWFLOJFNQIB-NRFANRHFSA-N	430.298	3.727	30	40	IHEB	
COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccco2)cc1OC	9430088	VAELRDDVGIUXNL-IBGZPJMESA-N	432.436	3.789	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(C)[nH]c3ccccc23)c([N+](=O)[O-])c1	12601289	QPTRDQVSTAZNIL-FYJGNVAPSA-N	429.502	3.861	30	40	IHEB	
COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)N1CCCCCC1	15029330	IMJFFCZOHNAFFR-UHFFFAOYSA-N	427.526	3.578	30	40	IHEB	
CCOc1cc(/C=N/Nc2ncnc3sc(C)c(C)c23)ccc1OCC(=O)N(C)C	21188212	TZGWSFWWHBKXAT-YSURURNPSA-N	427.530	3.620	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccccn3)CC2)n(C2CCCCC2)c1C	22012528	ZMRPEEMLGDLMAE-UHFFFAOYSA-N	434.588	3.633	30	40	IHEB	
N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)S2)CC1	33347652	ICOVFNSYZITRQE-OQKWZONESA-N	432.549	3.767	30	40	IHEB	
N#CCOc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1	59198163	GOENKTSKFARFBF-LFIBNONCSA-N	426.226	3.858	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc3c(c2)OCO3)c1	85412722	BONOOJHOOPLSID-JOCHJYFZSA-N	444.443	3.597	30	40	IHEB	
N#Cc1ccccc1COc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(F)c2)C1=O	408910957	MHKUERZNIKAFTQ-CIAFOILYSA-N	441.418	3.943	30	40	IHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)s1	8838071	HCKFGPOWFAZIDP-QGZVFWFLSA-N	433.961	3.943	30	40	IHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1	9177679	VISHSJLEVAZQJE-JBCNATCCSA-N	440.927	3.888	30	40	IHEB	
CCOc1cc(/C=N/NC(N)=S)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	9310308	VKNRXHNGTBOKSB-LSFURLLWSA-N	428.392	3.972	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3F)ccc2O1	9312896	IZMLMGSOXFHLBE-IVZQSRNASA-N	438.499	3.679	30	40	IHEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3cccc(Cl)c3)n2)n(Cc2ccco2)c1C	9882719	LZLFFHSBSDWKMB-UHFFFAOYSA-N	435.875	3.564	30	40	IHEB	
C=CCOC(=O)c1sc(NC(=O)CSc2nnc3ccc4ccccc4n23)nc1C	11907904	JDXQVEKECLIRBU-UHFFFAOYSA-N	439.522	3.721	30	40	IHEB	
COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2cccc(C#N)c2)cc1	26324076	FDRZQHSTMXRRNH-UHFFFAOYSA-N	428.492	3.890	30	40	IHEB	
COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCC(=O)O	59105913	AEDCHIKGBBKOIF-OVCLIPMQSA-N	436.848	3.843	30	40	IHEB	
O=S(=O)(/N=C(O)/C=C/c1ccc(Br)o1)c1ccc2c(c1)OCCCO2	71808802	DVKWIGWWLRWLOC-XVNBXDOJSA-N	428.260	3.562	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102931684	AGZLUNSGJXDRKK-MOBKVPTQSA-N	431.492	3.712	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1	218485133	AGXCJEWJCVGTBM-AWEZNQCLSA-N	438.933	3.707	30	40	IHEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OC	409017460	WUFIEENMAZAHMP-LFIBNONCSA-N	427.254	3.567	30	40	IHEB	
CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21	609902388	IXJJMXCWQFCTSH-UHFFFAOYSA-N	425.554	3.704	30	40	IHEB	
COc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)cc(OC)c1OC	2235504	QEAAVZGSLKYLKE-UHFFFAOYSA-N	431.539	3.651	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccncc1	9354374	VCQOOMXHHAWUJK-IMCUGVDMSA-N	449.551	3.559	30	40	IHEB	
CN(C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)C1(C#N)CCCCC1	9367251	OOABSSLZKYEFHZ-UHFFFAOYSA-N	445.317	3.681	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	9487866	LRVLCCZCUUZEFC-IOGQSSPCSA-N	434.970	3.574	30	40	IHEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(F)cc4)c(-c4ccccc4)cn23)n(C)c1=O	9713355	NQUAHIFTILCVGK-UHFFFAOYSA-N	429.455	3.521	30	40	IHEB	
C[C@H](C(=O)N(C)C1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1	12978961	XEHNOLWDBWLPJN-OAHLLOKOSA-N	440.466	3.529	30	40	IHEB	
COc1ccc(C(=O)/N=C(/Nc2ccc(F)c([N+](=O)[O-])c2)Nc2nc(C)cc(C)n2)cc1	13774261	ZJSGHGFVQOLGGN-UHFFFAOYSA-N	438.419	3.870	30	40	IHEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1	37470594	LESNCYCTVZTFLK-KDSXSNECSA-N	432.524	3.980	30	40	IHEB	
C/C(=N\N=c1\sc2ccccc2n1C)c1ccc(S(=O)(=O)NCc2ccco2)cc1	96688231	UYFNTCZDGDLNER-JSMHNXJNSA-N	440.550	3.636	30	40	IHEB	
COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ncn[nH]3)N(c3ccccc3)C1=O)S2	100496613	AUKYBPUMPJAIFZ-HBUGJHHGSA-N	436.522	3.992	30	40	IHEB	
C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@@H](C(=O)c1cccc(OC)c1)N1c3ccc(C)cc3C(C)=C[C@@H]21	101232352	ZJOZCNSKFUTVCG-KIHHCIJBSA-N	442.515	3.648	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc(Br)c1	102535267	NBRJDJPKLPSVCM-GHNGSUTGSA-N	430.298	3.907	30	40	IHEB	
COc1ccccc1[C@H]1/C(=C(\O)c2cccc([N+](=O)[O-])c2)C(=O)C(=O)N1Cc1ccco1	102613297	KOOTWGACDJSDEU-NHFXJNLRSA-N	434.404	3.818	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102710647	ZJTRRPMDSOAHTD-JBCNATCCSA-N	426.488	3.598	30	40	IHEB	
N#Cc1nccnc1N1CCC(CNC(=O)NC(c2ccccc2)c2ccccc2)CC1	206608952	RLGUPYLUEMGMRM-UHFFFAOYSA-N	426.524	3.653	30	40	IHEB	
Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cc(F)c32)cc1	1083813778	FQQFREGJTCXKLR-UHFFFAOYSA-N	433.285	3.764	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(O)cc2)c1	8022844	OTMXHQFQLNOBAB-NRFANRHFSA-N	425.481	3.794	30	40	IHEB	
C[C@H](Oc1ccccc1C#N)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	11399927	PGTMDARUYJIAGN-HNNXBMFYSA-N	447.944	3.792	30	40	IHEB	
Cc1cc2occ(CC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c2cc1C	12786164	QIXKUHAXRAWUGG-UHFFFAOYSA-N	425.510	3.701	30	40	IHEB	
CC(=O)Nc1ccc(N2C(=O)C[C@H](S/C(=N/C#N)Nc3ccccc3Cl)C2=O)cc1	13574855	MHDNIVWXCFJOMN-KRWDZBQOSA-N	441.900	3.613	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	20228609	IFKIAHBIBDBCNB-QFIPXVFZSA-N	438.524	3.622	30	40	IHEB	
COc1ccc(-c2nc(SCC(=O)Nc3nc4ccccc4s3)[nH]c(=O)c2C#N)cc1	20249669	MDBXEROOPLKWMQ-UHFFFAOYSA-N	449.517	3.658	30	40	IHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	22001723	ANJXOEXMINLBQY-OXQOHEQNSA-N	434.448	3.843	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(SC)cc1	33936411	UYCIPTOEAMTISB-JLBUNGTFSA-N	429.538	3.585	30	40	IHEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(OC)cc1	96793805	GGBNVQCBQZJALH-DRGFOCDESA-N	427.526	3.692	30	40	IHEB	
O=C1C(=O)N(CCO)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Br)cc1	102570571	YTORSKHEHFAGIP-IBOXJLQUSA-N	436.689	3.517	30	40	IHEB	
CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3[C@H]1[C@H]1C=C[C@H]3C1)C(=O)C(=O)N2c1ccccc1	102630356	MZQHFXGRJOXEQH-IEOCRODWSA-N	441.483	3.536	30	40	IHEB	
C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1	408703248	PJEBTRLAMFYAMV-UHFFFAOYSA-N	444.553	3.933	30	40	IHEB	
CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCC#N	408792403	BGOGYQZAMQCCLZ-ZOVWXIRQSA-N	437.477	3.920	30	40	IHEB	
CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1	9737575	VDXCXDZYMXENTD-UHFFFAOYSA-N	427.486	3.782	30	40	IHEB	
C[C@@H](OC(=O)c1ccccc1C(=O)N(C)C1CCCCC1)C(=O)NC1(C#N)CCCCC1	9959437	QNOXQNGOHRFUNY-GOSISDBHSA-N	439.556	3.979	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nnc1-c1ccccc1F	12487203	UCYOPOFIDRAYDH-UHFFFAOYSA-N	438.444	3.781	30	40	IHEB	
COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OCC(=O)O)c(OC)c2)ccc1O	59639278	KABVDRHOYIGLQO-DHRITJCHSA-N	447.447	3.938	30	40	IHEB	
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102544383	QTZRRINCRZMGRC-SELCWUDQSA-N	438.436	3.680	30	40	IHEB	
C=CCOc1cccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1	408616330	GGQJIBKLOFTBNB-UHFFFAOYSA-N	429.325	3.963	30	40	IHEB	
COc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccco3)c(OC)c2)c1	3308535	MPLIBHJDLLCLPH-LPYMAVHISA-N	425.466	3.837	30	40	IHEB	
C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccc(Cl)cc1	3408209	LXJQDUYGZPBXQL-UHFFFAOYSA-N	439.928	3.862	30	40	IHEB	
C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)CS/C1=C\C(=O)c1ccccc1Cl	9127643	GYMAWBBPFBQQMK-KENWVSPPSA-N	426.925	3.917	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)o1	9243908	KPVWWIXBVMIUPP-OAQYLSRUSA-N	432.432	3.533	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)c(OC)c2)cc1	9272956	LUSQQUXHQXZVEY-NRFANRHFSA-N	435.432	3.781	30	40	IHEB	
C=CCOC(=O)COc1ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc2c1	11866231	DPIMHHOKIRLCFQ-UHFFFAOYSA-N	434.400	3.683	30	40	IHEB	biogenic
N#Cc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3CC3CCCCC3)cc2)cc1	67896459	MMGZDSGQOBUCKM-ILBGXUMGSA-N	447.535	3.652	30	40	IHEB	biogenic,in-vitro
CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1cccs1	100974488	CTJHMQCQCVUWDN-ROLOMRMFSA-N	429.548	3.977	30	40	IHEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302157	XESCLIQMONKLCG-ANUZPMASSA-N	428.579	3.654	30	40	IHEB	
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312962	FTHBKRDYEVDHQZ-FZVFMAQTSA-N	448.997	3.801	30	40	IHEB	
CCN1C(=O)/C(=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)O)cc1	409058781	LFHKQCYPADJCMQ-WBCKRXDOSA-N	440.481	3.983	30	40	IHEB	
COCCN1C(=O)/C(=C\c2ccc(N3CCOCC3)c(F)c2)S/C1=N\c1ccccc1	9264546	BBIOQFNFIHIGCL-DXWKDWEQSA-N	441.528	3.913	30	40	IHEB	
CCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4cc3n2C(C)C)cc1	9304308	WOBYXQIWAHEEOI-SLEBQGDGSA-N	426.476	3.847	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(OCC)c2)cc1	16734353	ATMNDDBDJHJIKO-JOCHJYFZSA-N	437.492	3.875	30	40	IHEB	
COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1OCc1c(C)noc1C	21605930	RMWUMDMPIPJESK-MRXNPFEDSA-N	449.463	3.935	30	40	IHEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCCCC2=O)c1	32940102	MSNQYYDCBDXPRK-JOCHJYFZSA-N	443.521	3.745	30	40	IHEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1	102170227	ZIUOEHODTLSIQT-YDJIHCHBSA-N	428.554	3.766	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1	102526685	XABSQUYFWSYMDB-WOOAAIBNSA-N	431.872	3.512	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102799701	GTKWUKPEWHQCKS-GHNGSUTGSA-N	430.844	3.706	30	40	IHEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O	103019272	DATVERQINYYHSE-CBJIUYNSSA-N	448.976	3.712	30	40	IHEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC#N	108140070	BUEBNAVXKBEDHW-FMIVXFBMSA-N	446.246	3.571	30	40	IHEB	
C/N=C1/S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C(=O)N1C	408930067	RQSZGODCBVUPJE-FOKRSCQRSA-N	425.510	3.553	30	40	IHEB	
C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1	2248387	JFFXRRQNLOGRDM-OAQYLSRUSA-N	425.536	3.998	30	40	IHEB	
O=C1C(=Cc2coc3cc(I)ccc3c2=O)C(=O)c2ccccc21	2326798	QQJHAOOSGQRLJS-UHFFFAOYSA-N	428.181	3.860	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)c1	8988182	LUJJYZDACSSRHS-MOBKVPTQSA-N	434.492	3.815	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1F	9354004	DWJKGFCGWQYZLY-LHSJRXKWSA-N	425.456	3.764	30	40	IHEB	
Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1	9424473	FFHYMCPJSALVKH-OCSSWDANSA-N	449.518	3.807	30	40	IHEB	
COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(C)cc4)nc3C#N)CC2)c1	12418594	KMEKAIJVPVXQLQ-ZHACJKMWSA-N	428.492	3.996	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(C)n(-c2cccc(I)c2)c1C	33722348	AIPQCIRUSJGBBR-VXLYETTFSA-N	426.327	3.517	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccccc1	36037525	PHJIJJYJMRWNHP-BEVDRBHNSA-N	437.517	3.682	30	40	IHEB	
CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(N3CCOCC3)c2CO1	40287857	FBTXNYKDTMDAAM-UHFFFAOYSA-N	441.915	3.556	30	40	IHEB	
C#CCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(NC(C)=O)ccc21	100703302	VOQOLHYTONAFEP-QOCHGBHMSA-N	428.311	3.798	30	40	IHEB	
COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cccnc3)CC(=O)O4)C2=O)cc1	1081802645	OCOQEXQGVFQJPQ-PQFHHTBUSA-N	427.412	3.925	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	1451141	IBZCEGSEWHPBCP-IBGZPJMESA-N	435.392	3.683	30	40	IHEB	
C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O	3435243	MPRKMTKZMXPDOE-QHCPKHFHSA-N	432.867	3.771	30	40	IHEB	
COCCN1C(=O)/C(=C/c2c(OC)cc(OC)cc2OC)S/C1=N\c1ccccc1	8400680	UGEYVDKQASOTCK-DJOYVXLESA-N	428.510	3.963	30	40	IHEB	
CCOc1ccc(/C=N\Nc2nnc3c4cc(Br)ccc4n(C)c3n2)c(O)c1	9185653	LWRFCSQTKYTMPD-FBHDLOMBSA-N	441.289	3.829	30	40	IHEB	
CCCn1/c(=N/C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222941	OZNYPHVUKLPWKD-NHFJDJAPSA-N	431.883	3.634	30	40	IHEB	
Cc1cc(Br)ccc1NC(=O)CN(C)[C@H](C)C(=O)Nc1cccc(C#N)c1	12695435	NBWDJWPZBYTPSD-CQSZACIVSA-N	429.318	3.527	30	40	IHEB	
N#Cc1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)sc2c(O)cc(=O)[nH]c12	13568716	VSSJGFHQKOSBOQ-UHFFFAOYSA-N	425.413	3.916	30	40	IHEB	
C=CCN(CC=C)C(=O)Cn1c([C@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21	16902582	PACAABYYDRDDQR-NRFANRHFSA-N	428.536	3.753	30	40	IHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1	20263845	ICDZZZDJZJFCNK-HXUWFJFHSA-N	426.538	3.843	30	40	IHEB	
C=CCOc1cc(Br)c(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC	105793478	AVXQFRHAOMJNOS-ZDLGFXPLSA-N	443.322	3.793	30	40	IHEB	
Cc1nn(-c2cccc([N+](=O)[O-])c2)c(C)c1/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	409001202	VIMXAXALVQZNCO-GRSHGNNSSA-N	425.361	3.660	30	40	IHEB	
N#Cc1cncc(S(=O)(=O)NCC2(c3cccc(Br)c3)CCCCC2)c1	1662526887	YONYYYDJAVAHPO-UHFFFAOYSA-N	434.359	3.896	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	1451142	IBZCEGSEWHPBCP-LJQANCHMSA-N	435.392	3.683	30	40	IHEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2CCC[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	1564044	BVGHCLAQJTYFHB-OALUTQOASA-N	438.567	3.831	30	40	IHEB	in-vitro
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(F)c1	4767542	SWNBIJGPZMNYEY-DYHNYNMBSA-N	441.499	3.925	30	40	IHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(C)o3)oc12	9069176	RYVVLOGTCUPDNN-NHFXJNLRSA-N	438.480	3.716	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)CCc3ccc(OC)cc3)cc21	9171650	RGOLCYGBLJXIIM-UHFFFAOYSA-N	444.553	3.617	30	40	IHEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1	9339982	XDQYDMRTAFCGIE-GHNGSUTGSA-N	444.827	3.535	30	40	IHEB	
Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)n2)cc1C	12736081	KWIHJBNNZSBXRQ-UHFFFAOYSA-N	440.550	3.871	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c([nH]c3ccccc32)c1=O	16890309	BIDGBLIWAIGRNO-UHFFFAOYSA-N	448.504	3.566	30	40	IHEB	
CN1/C(=C\C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)C(C)(C)c2ccccc21	36748812	GIJVFVOBIYBLKD-VGTKIRILSA-N	437.927	3.988	30	40	IHEB	
CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225670310	SNHRSQWILNUXIV-QTEQDKRBSA-N	429.538	3.651	30	40	IHEB	
COc1cc(OC)cc(-c2nc(S/C(=C\c3cccc(OCC#N)c3)C(=O)O)n[nH]2)c1	408631256	CQNKUQLWSCICBF-NVMNQCDNSA-N	438.465	3.609	30	40	IHEB	
C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC	409132999	YXRSPCIWMWJWIS-GXDHUFHOSA-N	428.304	3.705	30	40	IHEB	
NC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1	409297991	VCGKMPNDVAEIBK-UHFFFAOYSA-N	438.443	3.556	30	40	IHEB	
Cc1ccc(COc2cc(N(C)C)ccc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409409776	WYQKCCKHYHJZTC-CVKIWWORSA-N	429.520	3.781	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1Cl	3005480	BTKFEBFMBMMLRM-ADVUTCEVSA-N	428.293	3.993	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OC)c1	4019584	PSXZVRXTUAXLTB-QRQCRPRQSA-N	437.492	3.633	30	40	IHEB	
Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)nc(C)n3-c2ccccc2)c1C#N	8746084	PGZMYIAADDMJGQ-UHFFFAOYSA-N	429.505	3.933	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1	9069394	ZEHLYZKIEQSXDX-MRJHHRETSA-N	426.488	3.598	30	40	IHEB	
C#CCNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(Cl)cc1Cl	10415186	ISFSMQXOGDESDZ-UHFFFAOYSA-N	446.359	3.788	30	40	IHEB	
CN(C)/C=C1\S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N(C2CCCCC2)C1=O	13843606	PSLQEVQSCQLENB-SOBIRXOSSA-N	427.979	3.696	30	40	IHEB	
N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S2)CC1	19893017	ICOVFNSYZITRQE-XLNRJJMWSA-N	432.549	3.767	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)cc1	20149742	MPUWYPHMMOJFSF-HSZRJFAPSA-N	444.535	3.629	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccccc1	20461081	MNBBIDUDCJDHEL-HSZRJFAPSA-N	446.551	3.953	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCC	35898369	FJAISKBNFCNGLG-XWRIVVANSA-N	441.524	3.652	30	40	IHEB	
Cc1cc(N(CCC#N)C(=O)COC(=O)c2cccnc2N2CCCC2)ccc1Cl	36735165	KEZCADFPZUIGFQ-UHFFFAOYSA-N	426.904	3.747	30	40	IHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc(O)c1	170264006	CLZWWUHJBYMHJL-HXUWFJFHSA-N	440.452	3.694	30	40	IHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1	408702635	MQLFKDJDMVUUFI-IBGZPJMESA-N	443.521	3.928	30	40	IHEB	
Cc1ccc(CN2CCC3(CC2)OC(=O)N2CCN(Cc4ccccc4)C[C@H]23)cc1C#N	1549161296	GLLPAFIDIHBBJB-DEOSSOPVSA-N	430.552	3.538	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(O)c3)ccc2O1	9243566	DJZKXPWZFKUFPM-WNSKOXEYSA-N	442.471	3.889	30	40	IHEB	
CCCCCn1/c(=N/C(=O)c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9281050	LEAKXRVJKLWWGI-XAYXJRQQSA-N	425.492	3.761	30	40	IHEB	
C=CCNC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCC3	15849529	BXSAYNKAJHAQHY-ZDUSSCGKSA-N	441.578	3.727	30	40	IHEB	
N#Cc1ccsc1NC(=O)CCN1CCN(Cc2ccc(Br)s2)CC1	22781739	AXJQTSGPJKYTAD-UHFFFAOYSA-N	439.404	3.590	30	40	IHEB	
O=[N+]([O-])c1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1Cl	33713675	SYVWUJOUGAJLFI-HMAPJEAMSA-N	444.927	3.860	30	40	IHEB	
C#CCOc1cccc(CN2CCN(c3c(F)cccc3[C@H](O)c3ccc(C)cn3)CC2)c1	72340728	LJARGDOHDLXOIC-MHZLTWQESA-N	445.538	3.945	30	40	IHEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	101318182	PRPJQCBLXLPMPG-RRQHQGNBSA-N	448.997	3.801	30	40	IHEB	
O=[N+]([O-])c1ccc(/C=C/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	103301153	FROVUOXKSLZPNC-KXFWOBJVSA-N	436.520	3.872	30	40	IHEB	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl	169305627	GFXHOXSPAONPJO-ZPCUJIPKSA-N	436.851	3.685	30	40	IHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC(C)=O	409402783	GCDNZAUEIYKVIO-UHFFFAOYSA-N	443.459	3.888	30	40	IHEB	
O=S(=O)(CCc1ccccc1)/N=C/c1cc(Br)c(O)c(Br)c1	952570	SFQWKTVEEQSDQE-VCHYOVAHSA-N	447.148	3.909	30	40	IHEB	
C=CCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nc2ccc(Cl)cc2c1=O	3446906	DAXFMWJSMCXQDX-UHFFFAOYSA-N	449.923	3.762	30	40	IHEB	
Cc1cc(C)cc(-n2c(C)cc(C(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCCCC4)c2C)c1	8705009	OFAUOQFCSUQRLT-UHFFFAOYSA-N	444.535	3.515	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	8739109	FYXLOQMDGWDNBG-FQEVSTJZSA-N	449.419	3.991	30	40	IHEB	
O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	19368541	FXUVVMQGRSFRQR-KRWDZBQOSA-N	430.254	3.502	30	40	IHEB	
COC(=O)C[C@@H]1S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccc(OC)cc23)C1=O	101379700	WPVUKGVQRVERPP-XUKXGFMLSA-N	437.521	3.914	30	40	IHEB	
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(COc3ccc(OC)cc3)n2)c1	223695732	PUBHGWCUANNJSW-UHFFFAOYSA-N	436.493	3.597	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)cc1OC	6784146	FWFHVRROXUHREZ-NRFANRHFSA-N	425.481	3.709	30	40	IHEB	
O=C(/C=C/c1cccc(Br)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	15887102	WHAOXVGUQFSVCT-MDZDMXLPSA-N	448.342	3.572	30	40	IHEB	
COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)c(OC)c1OC	18197927	FEHMPLQNCVFKOF-BUXKBTBVSA-N	438.509	3.781	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C)cc1	20308036	DGMJAHXAVALJEN-LJQANCHMSA-N	427.570	3.988	30	40	IHEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]1c1ccccc1	100914868	PRXFMTTUJTWQJI-AQNXPRMDSA-N	434.423	3.515	30	40	IHEB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]([C@@H](C#N)C(N)=O)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1	118920561	HYBIAAFEZDJSJS-DESKAIHGSA-N	440.584	3.937	30	40	IHEB	
N#Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1	1505458	GQVCWCNJERTSRU-UHFFFAOYSA-N	438.534	3.719	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(OC)cccc3s2)cc1	9404131	FAWSQZCZVXNJTO-UHFFFAOYSA-N	443.550	3.920	30	40	IHEB	
COc1cccc(N/N=C2\C(=O)N(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)N=C2C)c1	12285329	JKMBUPBIYBDBBX-NKFKGCMQSA-N	436.453	3.918	30	40	IHEB	
CCn1c(SCC(=O)NCCSCc2ccccc2C#N)nnc1-c1ccccc1	32736465	JGMPGAXOCYXQNQ-UHFFFAOYSA-N	437.594	3.978	30	40	IHEB	
Cc1ccc(/C=c2/s/c(=C(/C#N)c3nc4ccccc4n3C)n(-c3ccccc3)c2=O)cc1	96793260	XDQOCXYWNZESHR-DDGIHHEDSA-N	448.551	3.646	30	40	IHEB	
CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2)n(C)c1=O	97954133	SADNFFHDMZKFAZ-QGZVFWFLSA-N	439.560	3.664	30	40	IHEB	
CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(Br)c(O)c(OC)c3)C2=O)s1	107687842	KJLHXADBMLGTNJ-JXWOKWDKSA-N	440.344	3.995	30	40	IHEB	
CC(=O)Nc1cccc(-c2nc(SCC(=O)Nc3cc(Cl)ccc3C#N)n[nH]2)c1	408639189	WCFBWDCXQOUKHE-UHFFFAOYSA-N	426.889	3.686	30	40	IHEB	
O=[N+]([O-])c1cccc(-c2ccc(/C=N\Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)c1	408733731	PEXSXISOUYGFFQ-HAHDFKILSA-N	448.487	3.686	30	40	IHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC	408810609	KEWSBJGYAGITHO-NTEUORMPSA-N	445.258	3.680	30	40	IHEB	
COC[C@@H](C)n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2ccccc2c1=O	3403262	CIXIIAQZHUAIPT-CYBMUJFWSA-N	442.928	3.860	30	40	IHEB	
CCOC(=O)Cc1csc(NC(=O)CSc2nc3ccc(C)cc3cc2C#N)n1	6089381	JDSXWHIMEPGEGT-UHFFFAOYSA-N	426.523	3.708	30	40	IHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccc(OC(C)=O)cc3)c(=O)oc2c1	8764990	ZZYCCVYLLCHXRK-UHFFFAOYSA-N	449.503	3.883	30	40	IHEB	biogenic
CCCc1nc(N2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)c(C#N)c2c1CCC2	9435946	JVOLFQVUGLMAMS-UHFFFAOYSA-N	437.975	3.809	30	40	IHEB	
COc1cc(NC(=O)[C@@H](C)OC(=O)c2cc(C3CC3)nc(SC)c2C#N)cc(OC)c1	10711666	QBRJTSGMTDBRBY-GFCCVEGCSA-N	441.509	3.754	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC	18198092	LARLVUJLMICSIW-NYHFZMIOSA-N	447.451	3.619	30	40	IHEB	
CCOC(=O)[C@@H](NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1)c1cccc(O)c1	72308963	KDZAHISTULODSS-QHCPKHFHSA-N	446.507	3.504	30	40	IHEB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2ccc(C#N)cc2F)c1	78758234	YUKIBKVJDHUZJZ-MRXNPFEDSA-N	449.507	3.767	30	40	IHEB	
Cc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc1	101073300	WGWMVVATRUEOFZ-SLMZUGIISA-N	425.492	3.535	30	40	IHEB	
Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225669134	FLFCPSJQPUYWHA-QTEQDKRBSA-N	429.538	3.706	30	40	IHEB	
CC(C)c1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCOCCO)cc1	8438668	HEQTYGDOUJKCIL-IEKAHNGHSA-N	435.520	3.797	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	9187848	CZDYLJDXGCWRDW-FWRKBDRZSA-N	434.970	3.574	30	40	IHEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccco4)o3)cc2)CC1	12421245	ZYWUMCQXVMPFEQ-UHFFFAOYSA-N	426.498	3.839	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2cnccn2)C1	19235525	UUAQTHLKKMFRSN-HHHXNRCGSA-N	440.547	3.829	30	40	IHEB	
Cc1ccc(-c2nn3c(SCC#N)nc4ccc(Br)cc4c3nc2=O)cc1	95469513	BYNLIYSCWPWTNT-UHFFFAOYSA-N	438.310	3.991	30	40	IHEB	
O=C1[C@H]2C[C@@H]3[C@@H](C[C@@H]2C(=O)N1O)[C@]1(Cl)C(Cl)=C(Cl)[C@]3(Cl)C1(Cl)Cl	100934379	AYXHIMBFYSLOGV-GADSMTEYSA-N	439.937	3.849	30	40	IHEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O	103019274	DATVERQINYYHSE-PRWJPRRZSA-N	448.976	3.712	30	40	IHEB	
Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1	222760805	QIYHZESHBGCIAF-UHFFFAOYSA-N	441.553	3.502	30	40	IHEB	
C=CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCC)cc2)C1=O	408897282	ISLJIOYKYIAVOT-ZHZULCJRSA-N	436.464	3.715	30	40	IHEB	
CCOc1cccc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)c1OCC(=O)O	409208560	CUOLTEPSRZQPSD-ZDLGFXPLSA-N	438.461	3.657	30	40	IHEB	
CC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccccc3)n2)c(C#N)c1C	409385888	OCONOTVTDNAZKA-UHFFFAOYSA-N	427.511	3.559	30	40	IHEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12	2399355	WVYBWDZEYVEVTM-WOLHVBPDSA-N	446.511	3.594	30	40	IHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1	8899063	VRFVAKXWDRJNOO-OAQYLSRUSA-N	433.464	3.710	30	40	IHEB	
CCCCn1/c(=N/C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21	13029395	QGARFJNNBSQJCE-XAYXJRQQSA-N	425.492	3.679	30	40	IHEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)Cc1coc2cc3c(cc12)CCC3	13130632	HBNDAOKDGSMWEW-UHFFFAOYSA-N	432.476	3.963	30	40	IHEB	
COc1ccc(N/N=C2\C(=O)N(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)N=C2C)cc1	13898131	CQEVKLXGNOGLML-NKFKGCMQSA-N	436.453	3.918	30	40	IHEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(Oc2ccccc2)cc1	44791586	JVVVFUYEVXCSHD-UHFFFAOYSA-N	435.505	3.950	30	40	IHEB	
CCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccccc1OC	96837275	ITHGNSDROBQMMA-QCLNCQLRSA-N	442.497	3.974	30	40	IHEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1	100914875	IEEUZSVOEVZJAU-NJYVYQBISA-N	448.450	3.823	30	40	IHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101309378	HWHRNPAXQMGYDI-SJYAKKJOSA-N	448.997	3.801	30	40	IHEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101310996	TYQITRANSBZZRH-ZLLPPBQPSA-N	440.896	3.760	30	40	IHEB	
C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CCCCC4)n3N)c2C#N)C1	3452288	PLMGUDNBGPMBCL-GFCCVEGCSA-N	430.603	3.828	30	40	IHEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1	10524280	GWXHMETUHXATPV-JLHYYAGUSA-N	442.899	3.558	30	40	IHEB	
CCOc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCC(=O)OC	13424438	BQNOXKBURADUGJ-WQRHYEAKSA-N	430.457	3.668	30	40	IHEB	
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(C(C)C)cc1)C1=C(C[C@@H](C)CC1=O)N2	22608625	JDTCOQGBKJLNKV-XCLFUZPHSA-N	426.542	3.935	30	40	IHEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1	24613634	SCMPRCUBXSENSB-UHFFFAOYSA-N	449.935	3.726	30	40	IHEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	32504274	GQGMMKAPLMMHPJ-QSDHIIRHSA-N	430.551	3.880	30	40	IHEB	
C#CCOc1ccc(CCNC(=O)c2cnn(-c3ccc(Br)cc3)c2C)cc1	58016268	XOIXEQWBLMQHRH-UHFFFAOYSA-N	438.325	3.928	30	40	IHEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccc(Cl)cc2)CC1	59415271	GLPQCIJXHCDCDM-BOMCFWDTSA-N	445.003	3.989	30	40	IHEB	biogenic
N#Cc1c(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)sc2c1CCCC2	100484457	VVIUBUSDZHBJIQ-UHFFFAOYSA-N	442.547	3.710	30	40	IHEB	
COc1cc(OC)c(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1OC	102387954	WUIOZKUNOYQJET-SSDVNMTOSA-N	425.481	3.750	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)cc1	102888105	AETKXDJMPPHLFL-MOBKVPTQSA-N	439.508	3.885	30	40	IHEB	
C=CCN(c1ccc(C(=O)N[C@H](CC)c2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O	218393050	GEBZEUBSLRXVNQ-LJQANCHMSA-N	432.542	3.537	30	40	IHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1Cl	408800994	QXNRQXFXRVQJKW-GXDHUFHOSA-N	429.259	3.980	30	40	IHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1cccc(C)c1	409355730	KKRCECYNSBNTJW-UHFFFAOYSA-N	445.475	3.889	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC)cc1	6621170	AJAWYQHGMORABC-NRFANRHFSA-N	425.481	3.709	30	40	IHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)c1ccccc1	8399912	CULCZRACWCOTSQ-BERPAHOYSA-N	440.468	3.621	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccnc1	9313082	OXIMEHCGEAYRPF-DTHYWBCPSA-N	449.551	3.559	30	40	IHEB	
C=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O	9449583	HFHCOUNXXKQPPT-UHFFFAOYSA-N	440.883	3.722	30	40	IHEB	
Cc1ccc(/N=C2\NN=C(c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CS2)c(C)c1	12596055	HZABYRDKOAXXTP-HNNXBMFYSA-N	428.583	3.742	30	40	IHEB	
N#Cc1ccsc1NC(=O)CSc1nnc(-c2cc(Cl)ccc2Cl)n1N	13138296	VOLHGFAWDPNKFR-UHFFFAOYSA-N	425.326	3.630	30	40	IHEB	
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCc4ccccn4)c3)c(=O)c2c1	20717646	HHBUKACNMXMDEJ-UHFFFAOYSA-N	440.503	3.974	30	40	IHEB	
N#C[C@H](C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2s1	25049907	IJSLSYMAEBIYDM-GOSISDBHSA-N	439.562	3.890	30	40	IHEB	
Cc1ccc(C(=O)[C@H]2[C@@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)cc1	33821879	ZKCIZRUNBYAAHG-UDFVPUEDSA-N	434.499	3.636	30	40	IHEB	
N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=S)Nc2ccc(F)cc2)CC1)OCO3	35311336	HWVHDKKKNXYAMO-UHFFFAOYSA-N	449.511	3.883	30	40	IHEB	
COc1cc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc(OC)c1OC	102345738	MMJNFSFCWCTAAN-FYJGNVAPSA-N	425.481	3.750	30	40	IHEB	
CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3[C@H]4C=C[C@@H](C4)[C@@H]31)C(=O)C(=O)N2c1ccccc1	102630359	MZQHFXGRJOXEQH-QLCJSYMFSA-N	441.483	3.536	30	40	IHEB	
C=CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Br	409068391	RDCNYVPMCCLFFF-RSYJBZMQSA-N	426.288	3.612	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC	409299275	RXRZCNSNBHUVJK-UHFFFAOYSA-N	429.318	3.678	30	40	IHEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nc(N)c32)cc1OC	702468	ZMOOEYPNPQREIY-MRXNPFEDSA-N	426.542	3.999	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Cl)c1	4767708	MCQCVMPSGLKXNX-QHLBDZCJSA-N	431.916	3.905	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)Nc2ccc(C)cc2)c(OCC)c1	33580118	CCJQZEXZRJYNSS-WYMPLXKRSA-N	448.976	3.883	30	40	IHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102806363	GOWXPUAKEQFLHE-WOOAAIBNSA-N	440.839	3.977	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1	102884898	PZVADWGXGUAPHZ-MOBKVPTQSA-N	429.476	3.887	30	40	IHEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1C=Nc1ccc(Br)c(Cl)c1	408534831	MQCJRCOJGFSIIP-JTQLQIEISA-N	438.640	3.843	30	40	IHEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3sc4c(c3C#N)CCCC4)C(=O)NC2=S)cc1C	1078629	ZIZIOMNSYMEOFZ-PKOLSWDWSA-N	436.562	3.882	30	40	IHEB	
COc1ccc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)c(OC)c1OC	8566741	ADJVYLCBLWRUEX-WSDLNYQXSA-N	436.497	3.532	30	40	IHEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)N(C)Cc1ccc(SC)cc1	12793380	AOFNMSKCFSEYGX-XMMPIXPASA-N	435.549	3.532	30	40	IHEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1	13725002	GLRKREPVAGOYSQ-HXUWFJFHSA-N	435.867	3.917	30	40	IHEB	
C=CCNC(=S)N/N=C/c1ccc(OCCCOc2ccccc2OC)c(OC)c1	13940116	JVBCNJVKGBQGFV-LFVJCYFKSA-N	429.542	3.536	30	40	IHEB	
COc1cc(-c2c(C#N)c(N)nc(SCc3ccncc3)c2C#N)cc(OC)c1OC	20057637	KUCLIJFLARCHBQ-UHFFFAOYSA-N	433.493	3.787	30	40	IHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1	20150109	JWGPVQDPIXWYOE-NRFANRHFSA-N	449.463	3.871	30	40	IHEB	
N=C(O)CSC1=Nc2ccccc2C2=N[C@H](CC/C(O)=N/Cc3ccccc3)C(=O)N12	20642832	UCRMJHYFBFLZOE-QGZVFWFLSA-N	435.509	3.850	30	40	IHEB	
O=C(/C=C/c1cc(Br)ccc1OCc1ccccc1)ON1C(=O)CCC1=O	97940164	SLGCMQDEMNEXLT-IZZDOVSWSA-N	430.254	3.649	30	40	IHEB	
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312972	VZMVXJBTMZHNGI-SJYAKKJOSA-N	448.997	3.801	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1	102797517	LFCSKPMAOBGCJJ-HOGKFDNTSA-N	430.460	3.721	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c1	102879632	KOLHOUBUUJTTEL-MOBKVPTQSA-N	430.460	3.721	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1Cl	102880661	GZJWXPATSGRIBU-NHFXJNLRSA-N	428.916	3.640	30	40	IHEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC2CCCCCCC2)S1(=O)=O	219197378	JYXBBHUENZMOFR-UHFFFAOYSA-N	448.585	4.000	30	40	IHEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1	224386435	DFDGPWIXUXFZOI-NSHDSACASA-N	447.007	3.571	30	40	IHEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O	409134393	OKRJBQZTUCXSDY-LICLKQGHSA-N	443.843	3.915	30	40	IHEB	
CCOc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(OCC)cc3)c(=O)c2C#N)cc1	409193213	FNDMTJWLKXZLEG-AUWJEWJLSA-N	431.448	3.770	30	40	IHEB	
CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccc([N+](=O)[O-])c1	959776	QUHMXDKIXGJJAV-HNNXBMFYSA-N	426.498	3.991	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(SC)cc1	3631485	UYCIPTOEAMTISB-OEPMTFCVSA-N	429.538	3.585	30	40	IHEB	
N#Cc1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)sc2c1CCCC2	8659323	KZXBBKHAOWWWSN-UHFFFAOYSA-N	444.973	3.855	30	40	IHEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccccc1NC(=O)c1ccco1	9284577	DSSHNFLTXSJWKQ-UHFFFAOYSA-N	439.449	3.581	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	18204119	IDLDXFHGPSVKFD-JOCHJYFZSA-N	447.491	3.569	30	40	IHEB	
CCCC(=O)N1CCN(c2nc(Cc3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1	19707126	SKGXDQPJZPABQU-UHFFFAOYSA-N	432.568	3.844	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1c(F)cccc1Cl	33936364	LCDCXQRBGZMGFG-KRNUTZAJSA-N	435.879	3.655	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	101317339	SMDMXUJVZPSMEZ-LNQCCUSDSA-N	434.970	3.574	30	40	IHEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccccc2)nc1C	102882007	UGSHFDRODWZOQF-UYTDBDHRSA-N	438.461	3.848	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(F)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225670998	IIECWERMUFMHTP-XQBPLPMBSA-N	433.501	3.536	30	40	IHEB	
CCc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408742428	QXEIGICONUBVJS-BTZNOAQDSA-N	430.327	3.778	30	40	IHEB	
C[C@@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2ccc3c(c2)OCO3)[nH]1	408977101	VATZBRPXRKWNIS-VSRRSJTHSA-N	449.490	3.730	30	40	IHEB	
O=C(O)c1cccc(COc2ccc(Cl)cc2C=Nn2c(O)nc3ccccc3c2=O)c1	409361103	QCVICHUMXDMPND-UHFFFAOYSA-N	449.850	3.915	30	40	IHEB	
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	1445593	NSCSAFTUQIFVJZ-HXUWFJFHSA-N	436.439	3.509	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Br)c1	9086136	JAFPDQWGHWMWKQ-SFHVURJKSA-N	446.297	3.682	30	40	IHEB	
CC(C)n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1	9328367	RUDDXXWYXKZMHY-UHFFFAOYSA-N	437.500	3.775	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(O)c(OC)c1	9556441	JRHWZYHQFCSARA-OAQYLSRUSA-N	437.448	3.762	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@@H]2CCCC/C2=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	17024874	GISPFVCSQBFBTA-OXMAITBSSA-N	432.458	3.996	30	40	IHEB	
Cc1ccc(SCCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1C	23148920	VCPSYFGJOMWADB-UHFFFAOYSA-N	431.583	3.895	30	40	IHEB	
Cc1nc(-c2ccccc2)c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)s1	35392705	GDIPPEWFQFUHLG-UHFFFAOYSA-N	440.550	3.841	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	95116740	SELZBMCSCFSOGW-OAQYLSRUSA-N	445.431	3.777	30	40	IHEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(Cl)cc1	224722365	PVUAPOWRSVZKRC-UHFFFAOYSA-N	425.890	3.525	30	40	IHEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409339444	ICJFFBVHZICMQQ-AWEZNQCLSA-N	447.992	3.759	30	40	IHEB	
Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccncc3)c([N+](=O)[O-])c2)c(C)c1	8686650	GKPBWXGCTCEOME-LPYMAVHISA-N	425.470	3.853	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c1	8837605	LLJICWHSAPDJTE-NRFANRHFSA-N	435.455	3.699	30	40	IHEB	
CCOC(=O)[C@H](Sc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N)C(C)=O	9420362	XAOWGYDASOUFGS-CQSZACIVSA-N	442.440	3.877	30	40	IHEB	
C=CCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1-c1ccoc1C	9592597	ROUOVNFDVQGXAN-UHFFFAOYSA-N	425.514	3.572	30	40	IHEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1	24607279	KIUSSVNSMAVIIP-UHFFFAOYSA-N	431.945	3.587	30	40	IHEB	
COc1ccc2c(c1)c(C(=O)C1=Cc3c(cc4c(c3OC)OCO4)CCN1C)c(C)n2C	40309917	ORERAVAXTCLKKW-UHFFFAOYSA-N	434.492	3.944	30	40	IHEB	biogenic
N#CCCSc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	95953467	UNYKACIDZJPSQG-UHFFFAOYSA-N	435.596	3.793	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1OC	102560404	MPIBGFCTDAWURD-HOGKFDNTSA-N	439.508	3.798	30	40	IHEB	
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(COc3cccc(OC)c3)n2)c1	223693713	CJGMZGLCJXUCSX-UHFFFAOYSA-N	436.493	3.597	30	40	IHEB	
C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1	224904410	YZQWEDWZBUFQIV-UHFFFAOYSA-N	436.917	3.856	30	40	IHEB	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@H]3[C@H](OC(C)=O)C[C@@]21C	245377190	IRONMSIMOFXUGZ-HGJFOVQVSA-N	438.520	3.945	30	40	IHEB	biogenic,in-vitro
Cc1cc(C(=O)NN2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)c(C)o1	3267582	JHIMYKXJFLFOLD-UHFFFAOYSA-N	428.901	3.530	30	40	IHEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1	3380706	DVJSZZVTACGOLM-FMIVXFBMSA-N	430.407	3.800	30	40	IHEB	
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1-c1ccoc1C	8895321	JBBJQJKFYMJUCD-AWEZNQCLSA-N	437.525	3.889	30	40	IHEB	
N#Cc1ccc(-c2ccc(OCC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)cc2)cc1	9252829	SZHABFHLODYDIE-HSZRJFAPSA-N	446.528	3.824	30	40	IHEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309688	TYQITRANSBZZRH-XYBFLQDLSA-N	440.896	3.760	30	40	IHEB	
C=CCN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(Cl)c(Cl)c1	9316818	BIOQEBQPCXWEHU-UHFFFAOYSA-N	425.337	3.759	30	40	IHEB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1	12361004	KDKMYALTFOFWHE-HNAYVOBHSA-N	443.594	3.845	30	40	IHEB	
COc1cc(-c2nc3n(n2)[C@@H](c2ccc(O)cc2)C2=C(CCCC2=O)N3)cc(OC)c1OC	12377949	PIFCYPPLXKNDQD-NRFANRHFSA-N	448.479	3.699	30	40	IHEB	
COc1ccc(N2CCN(C(=O)CSc3nc4c(C)cccc4cc3C#N)CC2)cc1	13503486	HJLPWMWEZYGWFO-UHFFFAOYSA-N	432.549	3.864	30	40	IHEB	
N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1	19860257	ZILVJHYLTDDPER-GOSISDBHSA-N	431.945	3.587	30	40	IHEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1	40130936	ZBVCWQBAOOAOFR-UHFFFAOYSA-N	428.897	3.703	30	40	IHEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1	102750244	LJLWDTAFOSVUMY-YDJIHCHBSA-N	436.899	3.707	30	40	IHEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1	218223963	BVQFFRJVCHXGGN-WSTZPKSXSA-N	448.338	3.770	30	40	IHEB	
C=CCN(c1ccc(C(=O)Nc2ccc(C(=O)OCCCC)cc2)cc1)S(C)(=O)=O	408620646	QAJMSIIZAWTEEP-UHFFFAOYSA-N	430.526	3.848	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Cl)c1	4767715	MCQCVMPSGLKXNX-OEPMTFCVSA-N	431.916	3.905	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1	8396263	MXYKFPUIFNMFRX-CYVLTUHYSA-N	433.485	3.560	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1cccc(Br)c1	9178292	YCGNXQTZDZIQRK-GROYHEBESA-N	449.370	3.884	30	40	IHEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	9601075	XAVXJKWDKMOGRM-JOGXUEJDSA-N	429.473	3.593	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])nnc1-c1ccncc1	9714950	SCUYPGDVKJWEGV-UHFFFAOYSA-N	430.877	3.819	30	40	IHEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	11907280	HQMZEGWDECJKAU-CQABLMBNSA-N	440.896	3.616	30	40	IHEB	
C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(C)cc2)cc1	12291683	UXDSFGVYXADNHH-LQWHRVPQSA-N	434.414	3.664	30	40	IHEB	
CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl	31812365	JUFUMUYADSEUCV-ROCUFFSZSA-N	448.914	3.626	30	40	IHEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	32504276	GQGMMKAPLMMHPJ-NJOYMBDGSA-N	430.551	3.880	30	40	IHEB	
N#Cc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccccc5)nn4ccn23)cc1	38486964	QLBBDXOIKFJKDH-UHFFFAOYSA-N	425.477	3.646	30	40	IHEB	
CC[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)/C(=N/c2cccc(OC)c2)S1	96576443	NLMVMRXTPXZKCM-UGNPLGLKSA-N	447.582	3.601	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1	102486853	APGWUQLVRKYAGT-CEKHLOFYSA-N	427.884	3.949	30	40	IHEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(O)c3)ccc2O1	102650439	QOWBBKLGJYYQST-NMSSPVSYSA-N	442.471	3.733	30	40	IHEB	
O=C(C(=CNC(=S)N[C@H]1C(=O)Nc2ccccc21)C(=O)c1ccccc1)c1ccccc1	104305140	MWLIBWMRKZKGIM-OAQYLSRUSA-N	441.512	3.794	30	40	IHEB	
O=C1[C@@H]2C[C@H]3[C@@H](C[C@H]2C(=O)N1O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C1(Cl)Cl	254839578	AYXHIMBFYSLOGV-XHRYQIDESA-N	439.937	3.849	30	40	IHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Br	408866957	JGSDFABMZOFGLW-PTNGSMBKSA-N	443.322	3.845	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCOC)cc1OC	8951534	IUDSGXFODIGGJR-QFIPXVFZSA-N	439.508	3.935	30	40	IHEB	
CCOc1c(Br)cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc1OC	9595470	CRPWEFNLZMTXNV-MDWZMJQESA-N	437.311	3.910	30	40	IHEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccs2)cc(OC)c1OC	13122110	IUBOYJSCBYLWRE-FKIZINRSSA-N	438.509	3.781	30	40	IHEB	
COc1ccccc1[C@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1Cc1cccnc1	13730755	KMUFUHQYBQTQQO-IBGZPJMESA-N	435.505	3.942	30	40	IHEB	
CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N1CCC(C(=O)OCC)CC1	15906246	TYFZBNXNMHPKKR-PCLIKHOPSA-N	449.857	3.922	30	40	IHEB	
NC(N)=NS(=O)(=O)c1ccc(/N=C/c2c3ccccc3nc3cc(Cl)ccc23)cc1	17175428	BFCSPBWPDOXTDU-BRJLIKDPSA-N	437.912	3.754	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C)cc1	20308033	DGMJAHXAVALJEN-IBGZPJMESA-N	427.570	3.988	30	40	IHEB	
C=CCN1c2ccc(C(=O)NCc3ccccc3OC)cc2-c2ccccc2S1(=O)=O	33271912	YMXBKDAITYYQRJ-UHFFFAOYSA-N	434.517	3.987	30	40	IHEB	
O=C(/C=C1\S/C(=N\Cc2cccnc2)N(Cc2cccnc2)C1=O)Nc1ccc(F)cc1	102521793	IDMFQRNTDIZXMY-PQHUPVKOSA-N	447.495	3.770	30	40	IHEB	
CN(C)[C@@H](CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccncc1)c1cccs1	102709972	QZBSMSJCJYZMNL-UMBYXPAUSA-N	433.533	3.868	30	40	IHEB	
C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2cnccn2)CC1	257216304	CTXLRPVLWKGAIS-UHFFFAOYSA-N	446.576	3.972	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1F	409334390	XHAUDJLJJVLBAQ-UHFFFAOYSA-N	439.516	3.572	30	40	IHEB	
CCn1c(=O)n(CC)c2cc(/N=C/c3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)ccc21	1505840512	JOTOTTUBUYJJKP-MZJWZYIUSA-N	438.491	3.868	30	40	IHEB	
C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C(=O)c2ccco2)CC1	1467944	IDAQTSCACHFUPY-UHFFFAOYSA-N	425.492	3.952	30	40	IHEB	
CCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCC2)SC1=S	2253341	AYAVLPDBFMPEBC-AQTBWJFISA-N	444.626	3.947	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@@]2(NC(=O)c1ccccc1)C(F)(F)F	2389036	RJRGRPORLLEQDE-JOCHJYFZSA-N	446.425	3.996	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F	9328259	YAKNXASRALSZPS-HNNXBMFYSA-N	449.511	3.941	30	40	IHEB	
COc1ccc(CCc2n[nH]c(/N=C(\O)Cn3ccc4c(OC)cccc43)n2)cc1OC	95476009	UIKHBJYVYDUVOA-UHFFFAOYSA-N	435.484	3.859	30	40	IHEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]1c1ccccc1	100914869	PRXFMTTUJTWQJI-VAMGGRTRSA-N	434.423	3.515	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1Cl	102930188	MOIGSVDYISBLSX-YDJIHCHBSA-N	428.916	3.722	30	40	IHEB	
C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225093094	FPQUWUGYAUBJSA-UHFFFAOYSA-N	426.878	3.955	30	40	IHEB	
CC(=O)O[C@@]1(C(C)=O)C[C@@H](O)[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C	306146430	HRANPRDGABOKNQ-SPBXSWFFSA-N	432.944	3.578	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1	409349143	URYTYMUPHBDHQO-UHFFFAOYSA-N	441.944	3.778	30	40	IHEB	
N#CCNC(=O)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F	2756499	CXFLCXKADUUTPN-WDEREUQCSA-N	428.212	3.559	30	40	IHEB	
CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nc(C)c(C(C)=O)cc1C#N	12782410	NKIVXFBNBNEWQN-UHFFFAOYSA-N	447.538	3.754	30	40	IHEB	
Cc1ccc2[nH]c3nc(N/N=C/c4cccc(I)c4)nnc3c2c1	13550678	IUZDQVZRDNOQAC-DJKKODMXSA-N	428.237	3.865	30	40	IHEB	
COc1ccccc1CN/C=C1/C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O	20132500	PZNMQHQLDLTKEG-ZHZULCJRSA-N	440.546	3.921	30	40	IHEB	
CCCCCCCNC(=O)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O	98048407	BHURSMRZIJZSDP-LJQANCHMSA-N	433.892	3.921	30	40	IHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNC4CCN(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@]132	100776121	XGQWRBZNQZVZFX-NJSNKAQFSA-N	438.612	3.766	30	40	IHEB	biogenic
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1OCc1ccc(C(=O)O)cc1	408929252	IRLQWOIAJBUSNC-GTXWLNMASA-N	426.494	3.894	30	40	IHEB	
COc1cc2c(cc1OC)CN(C(=O)CSc1nc3c(cc1C#N)CCCCC3)CC2	803978	NNESFADCJPVVSC-UHFFFAOYSA-N	437.565	3.916	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccs1	1422877	ZKURANFXYXMRLU-JLBUNGTFSA-N	443.546	3.743	30	40	IHEB	
C=CCc1cc2c(cc(OC)c1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	1868276	KBXKWFPUHIAWRB-IBGZPJMESA-N	439.508	3.600	30	40	IHEB	
S=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)NC1CCCCC1	3296677	JDAWGUMRUAXOJG-PXLXIMEGSA-N	429.615	3.777	30	40	IHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)C1CCCCC1	9446685	YWZBRPZTAXFMNF-NGSWGXEISA-N	430.954	3.661	30	40	IHEB	
C=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC	9966402	IKBXNIGNOKKKGC-UHFFFAOYSA-N	435.549	3.995	30	40	IHEB	
COc1ccc(N(Cc2ccc(C#N)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	14242937	OBHIOUKUQJFVNQ-UHFFFAOYSA-N	436.489	3.734	30	40	IHEB	
Cc1sc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C#N)c1C	17096552	TVTIJRVFAHWMCA-UHFFFAOYSA-N	429.527	3.872	30	40	IHEB	
COc1ccc(Br)cc1/C=C/C(O)=N/S(=O)(=O)Cc1ccccc1C#N	83952421	YXLWZUSPRKEQQC-RMKNXTFCSA-N	435.299	3.829	30	40	IHEB	
N#C[C@@H]1C2=C(CCCC2)S[C@H]1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	408741420	PREOJHRYJAPVSM-UWYQPUPCSA-N	444.969	3.815	30	40	IHEB	
COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1OCC(=O)N1CCCCC1	678042	QNPQYMJYDHODFY-NLRVBDNBSA-N	437.540	3.674	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	864438	TUINWTOBLHQODV-XMSQKQJNSA-N	437.492	3.770	30	40	IHEB	
C=CCn1c(SCC(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2	9944568	SNMHXADXZBPPJC-CYBMUJFWSA-N	433.603	3.631	30	40	IHEB	
C=CCn1c(N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)nc2ccccc21	12116471	OHQPJWOTICGWQH-UHFFFAOYSA-N	445.567	3.914	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(Cc2cccnc2)CCO1	19016023	GRAYIKZTFXQMBQ-RUZDIDTESA-N	433.577	3.926	30	40	IHEB	
N#Cc1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2=O)cc1	33170503	QAUQKJQMRXKROC-UHFFFAOYSA-N	431.839	3.729	30	40	IHEB	
N#CCCn1cc(C(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccccc21	53517378	NGBPUPGCDQCSOU-UHFFFAOYSA-N	427.508	3.718	30	40	IHEB	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc(OC(F)(F)C(F)F)c1	100944620	HYDGMCWPQWLFOL-UHFFFAOYSA-N	431.182	3.852	30	40	IHEB	
N#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O	409092600	VPRICXRLTAZSTO-MLJKTZRHSA-N	439.356	3.732	30	40	IHEB	
C=CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)c2ccccc21	409230588	ZTPPFCVZMFYOLO-KGENOOAVSA-N	428.492	3.921	30	40	IHEB	
O=C(COc1ccccc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccc(Cl)cc1	409353489	LXZAANCSKDNRPS-UHFFFAOYSA-N	448.866	3.655	30	40	IHEB	
C=CCOC(=O)c1sc(NC(=O)COc2cccc([N+](=O)[O-])c2)c(C(=O)OCC)c1C	9516113	YCLRXGTYYGDPND-UHFFFAOYSA-N	448.453	3.502	30	40	IHEB	
CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	13843706	AMKRMMSOBHCYPD-GTFONSFASA-N	433.530	3.573	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(CC)cc2)cc1	16733162	OVEJOYIGYFWVFK-HSZRJFAPSA-N	434.536	3.954	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1cccs1	20310262	RLPAWTVALNFNGK-HXUWFJFHSA-N	444.553	3.773	30	40	IHEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)c(I)c1	33598099	YNNVKYUFELTVNI-RGVLZGJSSA-N	439.322	3.688	30	40	IHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1	33936394	WRYFIHYCEODQDR-WNYOCNMUSA-N	443.565	3.596	30	40	IHEB	
N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(C/C=C/c4ccccc4)CC3)c2c1	40283382	MDXQGPSGDWOEOD-PTGVWUEVSA-N	430.508	3.527	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2nc3ccccc3s2)n(C[C@@H]2CCCO2)c1C	57290054	LSIUELSUZOHBGC-KRWDZBQOSA-N	437.569	3.836	30	40	IHEB	
N#Cc1cn(CC(=O)N[C@H]2CCCc3ccccc32)c2ccc(Br)cc2c1=O	84581921	COQYYEAKXCFIDT-IBGZPJMESA-N	436.309	3.829	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1	169306531	MRXNDZGLIVZYFX-DOKNFKIBSA-N	437.839	3.895	30	40	IHEB	
O=C(O)COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1Br	408531302	PHKLOEXQMSGQRY-DHDCSXOGSA-N	433.283	3.804	30	40	IHEB	
CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)O	409162266	ZFIZZXYRTJCWRC-VXLYETTFSA-N	438.461	3.657	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C2=O)cc1OCC	409200048	FZFNUIZGDXJAOZ-MOSHPQCFSA-N	444.553	3.779	30	40	IHEB	
Cc1cc(F)ccc1N(Cc1ccc(C#N)cc1)C(=O)Cc1ccc(-n2cnnn2)cc1	603589397	AJIUVGYMJGUUPS-UHFFFAOYSA-N	426.455	3.757	30	40	IHEB	
O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccc([N+](=O)[O-])c1	2369693	UZLVMQOUSHJRGF-UHFFFAOYSA-N	440.393	3.506	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1[C@@H]1COc2ccccc2O1	3406598	JSTXKEVOZGXCLC-FQEVSTJZSA-N	437.477	3.680	30	40	IHEB	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1C	6155956	QMJASJYDXSDPTM-IFMALSPDSA-N	427.522	3.686	30	40	IHEB	
COc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1	8753688	RDWHKSLENWCMKL-GFCCVEGCSA-N	440.554	3.602	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccc(F)cc1	9333794	YJRWDVSWGYAFAC-MOBKVPTQSA-N	440.515	3.988	30	40	IHEB	
C=CCn1c(SCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)nnc1C1CCCCC1	12774670	YPUTUMJHFFXOQV-NRFANRHFSA-N	439.629	3.995	30	40	IHEB	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1	18198437	YNOWFHDOHWLART-QMHKHESXSA-N	432.480	3.720	30	40	IHEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccccc2CC)S1(=O)=O	20085759	IJBXOLQAYFCMCA-UHFFFAOYSA-N	442.537	3.972	30	40	IHEB	
N#Cc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)cc1	38486862	WANQCYRZCPZYQV-UHFFFAOYSA-N	443.467	3.786	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2Cl)cc1	102514407	WVULRUXAQAQIBK-DRIIDJKOSA-N	427.884	3.949	30	40	IHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1	102553354	DSEMJFSTWYFXNB-MOBKVPTQSA-N	437.540	3.634	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccccc2)nc1C	102725566	NBUBRDFIBOXNLY-IBOXJLQUSA-N	438.461	3.766	30	40	IHEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3)ccc2O1	102771388	ZQJSTVBQLVGSRC-JOEKOPGZSA-N	443.503	3.719	30	40	IHEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OCC	409124850	DAYGARZXAHYJGQ-RVDMUPIBSA-N	440.315	3.543	30	40	IHEB	
COC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1OC	409284903	UUCMTICJYGUPRD-UHFFFAOYSA-N	449.507	3.887	30	40	IHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OC(C)C	409406353	QCPWVFINDWWROV-DFEHZGFQSA-N	447.329	3.776	30	40	IHEB	
Cn1cc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c2cc(F)ccc21	585293813	MJQVVRFZZNPMFL-HSZRJFAPSA-N	427.487	4.455	30	40	IHEB	
CN(C)S(=O)(=O)c1ccc(C(=O)OCCC(C#N)(c2ccccc2)c2ccccc2)cc1	2656122	QCWSGKVDLYXLFN-UHFFFAOYSA-N	448.544	3.994	30	40	IHEB	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(=S)c2ccccc2O)cc1	3074950	PJPHBCKCFLBBSQ-HYARGMPZSA-N	426.519	3.768	30	40	IHEB	
C/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1CCc1c[nH]c2ccc(OC)cc12	8771346	NNWCDPOUTPKWAD-BBJJLJPOSA-N	436.537	3.678	30	40	IHEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	9313222	CCNWCGITTWNQAW-QHCPKHFHSA-N	442.471	3.940	30	40	IHEB	
COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)cc(Br)c1OCC(=O)N(C)C	13140915	QMFCWGMWPGQMCI-RMKNXTFCSA-N	443.297	3.692	30	40	IHEB	
CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2)CC1	13306684	UNLDFCQBXMCKNU-NHFJDJAPSA-N	434.462	3.812	30	40	IHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1nc(Cl)ccc1Cl	15719245	XTTFDOBUSBJFHD-UHFFFAOYSA-N	441.340	3.892	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1	102734854	MXMRFJQAFNWNIJ-JBCNATCCSA-N	426.488	3.596	30	40	IHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@H]2c2ccc(Br)cc2)cc1	102874019	GNBHZKPTISLFQM-GHNGSUTGSA-N	430.298	3.562	30	40	IHEB	
O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])o1	103436819	UBQJIMIVRBELKJ-HEHNFIMWSA-N	427.214	3.795	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)N2CCC(C)CC2)cc1)S(=O)(=O)c1ccc(OC)cc1	224484066	UFSWLBAXOSSXSJ-UHFFFAOYSA-N	442.581	3.944	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1Cl	9333734	LQOYPPUOANNNKX-WOOAAIBNSA-N	449.334	3.985	30	40	IHEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1	10338165	JUKYCGISFGTTAI-CQSZACIVSA-N	438.933	3.707	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)c1OC	13730435	CQVGINYIDJXRLL-HNNXBMFYSA-N	443.506	3.708	30	40	IHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1	40134727	ZFNNSKNYJBXDKI-QJOMJCCJSA-N	427.860	3.683	30	40	IHEB	
COCC/N=c1/scc(C)n1/N=C/c1cc(Br)c(O)c(Br)c1	103461115	BJSCZMSQKACBAZ-JOBFSVGJSA-N	449.168	3.518	30	40	IHEB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]([C@H](C#N)C(N)=O)[C@@H](C(C)=O)[C@@]4(C)CC[C@H]32)C1	253595731	HYBIAAFEZDJSJS-QHHCVTQHSA-N	440.584	3.937	30	40	IHEB	
C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl	408570126	ZQIJFKGYSLCOSM-NQAVQENRSA-N	439.899	3.959	30	40	IHEB	
C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O	9469836	FKMVWCVLBGYHFI-RUZDIDTESA-N	440.459	3.951	30	40	IHEB	
CCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1OC	13059539	KSBAGDXDTKNSGQ-UHFFFAOYSA-N	445.541	3.597	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(N(C)C)cc1	16735316	IGQARBOPUAKMMR-JOCHJYFZSA-N	439.556	3.964	30	40	IHEB	
CC(C)Cc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	20790752	OMSQDBGYBXQAIO-UHFFFAOYSA-N	446.595	3.894	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1)S(C)(=O)=O	44874213	AVBDBRRPNDPUQJ-UHFFFAOYSA-N	441.597	3.555	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102798802	DAMLXAHREYMWCF-GHNGSUTGSA-N	430.844	3.706	30	40	IHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(O)cc1	170138043	ISBVLSHNFAFGOC-HXUWFJFHSA-N	440.452	3.694	30	40	IHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(O)ccc1[N+](=O)[O-]	1531109827	UNHQPEZQCSUXSY-FBHDLOMBSA-N	445.273	3.953	30	40	IHEB	
Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(C(=O)O)cc2)n1	9139348	FCAYYDONYSILHC-HXUWFJFHSA-N	429.480	3.850	30	40	IHEB	
N#Cc1ccccc1NC(=O)CSc1nc(-c2cc(Br)ccc2O)n[nH]1	9227717	VBSPLJLFJOERDZ-UHFFFAOYSA-N	430.287	3.542	30	40	IHEB	
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(SC)cc1)C1=C(C[C@@H](C)CC1=O)N2	14165147	KCGDAALMEJVRFC-ADLMAVQZSA-N	430.555	3.533	30	40	IHEB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O	14247651	SVDGBVNWZLGSNN-VWLOTQADSA-N	425.444	3.921	30	40	IHEB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(/N=C(\O)c2ccc(Cl)cc2)s1	20486272	GHZPWRIYYUICET-NSHDSACASA-N	434.930	3.968	30	40	IHEB	
CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2CC)cc1	100974295	AMWJIZNDVJYGCZ-PKEPYMRNSA-N	443.594	3.996	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	222885488	ZILDDVVGSFUKRW-UHFFFAOYSA-N	425.554	3.844	30	40	IHEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1F	409329429	FOETWEFGODOLFG-UHFFFAOYSA-N	439.516	3.572	30	40	IHEB	
CN(C)c1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1	9272254	ZGODBYJIIZHWHJ-FYJGNVAPSA-N	429.571	3.572	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2	9470587	ASFDLNZHSIUVCB-QHCPKHFHSA-N	443.455	3.942	30	40	IHEB	
O=C(O)c1cccc(Cn2cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c3ccccc32)c1	409408044	OSDKRQVXDYIESK-BSWISCRUSA-N	439.471	3.529	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2sc(C)c(C)c2c1=O	2415235	HSQNUWHWNLRTBO-UHFFFAOYSA-N	442.566	3.950	30	40	IHEB	
COC(=O)C[C@H]1S/C(=N/c2ccccc2OC)N(CCc2c[nH]c3ccccc23)C1=O	8771251	JBQCQRIFMPBSDO-XMVGPFMNSA-N	437.521	3.914	30	40	IHEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1C	20310033	LVDRGEDKZHMXIJ-OAQYLSRUSA-N	426.488	3.678	30	40	IHEB	
CCOc1cc(/C=N/NCc2ccccc2OC)cc(I)c1O	20761575	VTSOWUDIKBWSOI-VXLYETTFSA-N	426.254	3.528	30	40	IHEB	
COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1	35828569	RJBLNDDUWYPSEN-PAHOUZJPSA-N	449.510	3.941	30	40	IHEB	
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C	67913122	LXLRCWVAWYFQIU-KXWCAZNHSA-N	444.612	3.864	30	40	IHEB	biogenic,in-vitro
CC(C)NC(=O)Nc1cccc(C(=O)OCCC#Cc2ccc(CN3CCOCC3)cc2)c1	89885280	GDKSDGOGOPFAOY-UHFFFAOYSA-N	449.551	3.647	30	40	IHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1	102743938	AOGXBHRZVAGSIS-NHFXJNLRSA-N	435.867	3.761	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccccc2)nc1C	102859472	QQGNYCZXZJXBGW-DPEHCCBOSA-N	440.502	3.926	30	40	IHEB	
N#CCOc1ccccc1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	409041604	KCEYPIURYISGOY-OTWYKKMZSA-N	433.467	3.815	30	40	IHEB	
Cc1cc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2cc1C	1356529	YYSUGTUPKUGXJG-UHFFFAOYSA-N	438.528	3.763	30	40	IHEB	
N#CCCN(C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1F	3258779	AFFOGRSDJRUIMF-UHFFFAOYSA-N	429.517	3.951	30	40	IHEB	
CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(C#N)cc2)n1C	9583079	HINVUIQZZDFGSE-HXUWFJFHSA-N	448.552	3.545	30	40	IHEB	
COc1ccc(OC)c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)c1	10676236	VRIFOPGBOWYSNY-UHFFFAOYSA-N	425.485	3.904	30	40	IHEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC	13575123	SKVKFTVEPMAMHN-IBGZPJMESA-N	432.436	3.789	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	15880062	VQZRULHHMFSWGP-XMSQKQJNSA-N	435.476	3.524	30	40	IHEB	
N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)cc1	18038351	GMUJGWHJIQSGGT-BHIFYINESA-N	440.415	3.518	30	40	IHEB	
N#Cc1ccccc1/C=C/C(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1	24496057	COQOWZWPQKCEPZ-JXMROGBWSA-N	433.899	3.619	30	40	IHEB	
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C	67913125	LXLRCWVAWYFQIU-YOGJXAGSSA-N	444.612	3.864	30	40	IHEB	biogenic,in-vitro
N#Cc1ccc(Cl)cc1N=C[C@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408536245	QROTZUOOVLNXOF-AWEZNQCLSA-N	434.761	3.832	30	40	IHEB	
CCOC(=O)COc1ccccc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O	408793811	GHLVQLCLMOTYEW-JBFWGNJVSA-N	440.477	3.561	30	40	IHEB	
O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OC(=O)N3CCOCC3)ccc21	9051817	VWSKGNUIJYGRRU-OCKHKDLRSA-N	443.839	3.654	30	40	IHEB	
COc1ccc(/N=C2\S/C(=C\c3ccc(O[C@H](C)C(=O)O)c(OC)c3)C(=O)N2C)cc1	18265178	LRLKXDRTPVRNAY-DCBRCGKMSA-N	442.493	3.790	30	40	IHEB	
CCOc1cc(C#N)ccc1OCC(=O)Nc1ccccc1-n1cc(Br)cn1	32925974	JXIMYWWCFINKSJ-UHFFFAOYSA-N	441.285	3.923	30	40	IHEB	
COc1ccc(C(=O)N2CCCC2)cc1NC(=O)[C@H](C#N)c1nc2cc(F)ccc2s1	95453864	DDTWAVYQRIEVJX-HNNXBMFYSA-N	438.484	3.926	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCOC)cc1OC	102865538	KIPVIWMAJDOUDP-JBCNATCCSA-N	425.481	3.552	30	40	IHEB	
N#C[C@@]1(CO)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218235806	VWOLALLKIHMQSE-IXDOHACOSA-N	426.719	3.544	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Cl	408773706	SCHNTEFHEVCIIQ-OQLLNIDSSA-N	429.259	3.980	30	40	IHEB	
C=CCOC(=O)COc1ccc2cc(-c3cc(=O)oc4cc(OC)ccc34)c(=O)oc2c1	2133374	WEACQSZVSLZJLE-UHFFFAOYSA-N	434.400	3.683	30	40	IHEB	biogenic
COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1	8994602	FBASBDDFMHSMIX-LJQANCHMSA-N	425.448	3.726	30	40	IHEB	
N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)N1CCCC1	9420057	OMHSNLDYXOZCDG-UHFFFAOYSA-N	425.457	3.979	30	40	IHEB	
COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1ccc(C#N)cc1)CC2	9953318	VOYNCIPTERMXNQ-QFIPXVFZSA-N	440.546	3.973	30	40	IHEB	
COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)c1	12418740	KOBUQECFDUDXTG-DHZHZOJOSA-N	428.492	3.996	30	40	IHEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1nc2ccccc2c(=O)[nH]1	12567554	BTEBKTDXIFBRQV-CQSZACIVSA-N	435.553	3.584	30	40	IHEB	
COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccccc3C)CC2)o1	21799680	XBVIVYGAWKXUKH-VAWYXSNFSA-N	428.492	3.996	30	40	IHEB	
C=C(C)CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1	31817391	UJBHMEZMEGQNMI-QHCPKHFHSA-N	432.524	3.740	30	40	IHEB	
C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C[C@H](O)COc1ccc(C#N)cc1)OCCO3	36389941	HHNPPGPJEGHUBY-ICSRJNTNSA-N	434.536	3.958	30	40	IHEB	
CCOc1cc(/C=C/C(=O)N2CSC[C@@H]2C(=O)Nc2ccc(C#N)cc2)ccc1OC	65590256	WOCYSXAGIUKTIV-BQHJZSHBSA-N	437.521	3.519	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN(C)C2CCN(c3ccccn3)CC2)n(Cc2ccco2)c1C	72308293	HKJYSFXZYDPDKS-UHFFFAOYSA-N	446.555	3.552	30	40	IHEB	
COc1cc(/C=N\n2cnc3ccccc3c2=O)c([N+](=O)[O-])cc1OCc1ccccc1	409215948	GUENSVAPAXAWHY-MXAYSNPKSA-N	430.420	3.775	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc3c(c2)OCO3)cc1	1087490	JQVXXAMGAFBUCA-QFIPXVFZSA-N	428.444	3.897	30	40	IHEB	
C[C@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccccc1C#N	3420122	RQTRKUOGIYIMOE-LBPRGKRZSA-N	441.896	3.727	30	40	IHEB	
COC(=O)[C@@H](C)Oc1ccc2c(c1C)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O	8788839	JUSZCVIWJGOVFD-ZLYHGVDXSA-N	428.437	3.577	30	40	IHEB	biogenic
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	8899686	KIXGQGCVZYVNDG-NRFANRHFSA-N	445.431	3.777	30	40	IHEB	
COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(Cc4ccncc4)c3ncn2n1	9305604	AJVCJUKERMWOSB-KKMKTNMSSA-N	441.495	3.698	30	40	IHEB	
C=CCN(CC(=O)Nc1ccc(Br)cc1C)S(=O)(=O)c1cccs1	14240792	QSXLRQACBORXNJ-UHFFFAOYSA-N	429.361	3.634	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1OC	19938579	BKXSALSVHQFMNZ-QFIPXVFZSA-N	438.524	3.542	30	40	IHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(COc2ccccc2)cc1	35344000	JQDOOMCNIQKEOH-UHFFFAOYSA-N	449.532	3.989	30	40	IHEB	
CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2)n(C)c1=O	97954134	SADNFFHDMZKFAZ-KRWDZBQOSA-N	439.560	3.664	30	40	IHEB	
COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OC	409090641	MTSSGJVSTMFARK-JYRVWZFOSA-N	435.217	3.653	30	40	IHEB	
C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1	409330100	IOJDHJDRYPAGKB-ROUUACIJSA-N	449.580	3.925	30	40	IHEB	
Cc1ccc2nc([C@H](C#N)C(=O)c3nc(N4CCCCCC4)ncc3Cl)[nH]c(=O)c2c1	3186619	AWMFZPFXWLCSMJ-OAHLLOKOSA-N	436.903	3.545	30	40	IHEB	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C	3392951	NAIMMYRZWGHDCT-DWFNGTSHSA-N	434.536	3.865	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1	9271623	JBWFXDGNXRYDOV-JBCNATCCSA-N	440.927	3.888	30	40	IHEB	
COC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(OC)c1	9402900	DIDKYIVBTAOQDM-FZAKWTESSA-N	427.526	3.690	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccc(C#N)cc2)c1	9491746	RRSGWYQREGNRJT-UHFFFAOYSA-N	440.569	3.831	30	40	IHEB	
C[C@@H](OC(=O)COc1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1	9633511	HUAKJQKHIIWEJU-GFCCVEGCSA-N	443.431	3.909	30	40	IHEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2)s1	15934775	FCOGMQCREPSROM-CWTRNNRKSA-N	433.489	3.953	30	40	IHEB	
Cc1ccc2nc(N3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)c(C#N)cc2c1	20143602	GZKTTXCACAJHPS-UHFFFAOYSA-N	440.956	3.888	30	40	IHEB	aggregator
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1	22124255	LVIVRTLEWDVYFY-HJPURHCSSA-N	438.484	3.807	30	40	IHEB	
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1	32636252	DPUVBNAPSFQTFW-JCMHNJIXSA-N	441.549	3.583	30	40	IHEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312992	FUZIEIXDMPXEOZ-LPDJZZSPSA-N	428.579	3.538	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102803540	NGZCRZJDNXZSLF-GHNGSUTGSA-N	426.450	3.688	30	40	IHEB	
C/C(=N\OCC(=O)NCCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)s1	585079481	YFIQNJHHHAXJMD-YBFXNURJSA-N	426.292	3.518	30	40	IHEB	
N#Cc1c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)sc2c1CCC2	3345666	ITNJUPQZDPNWJZ-UHFFFAOYSA-N	433.530	3.674	30	40	IHEB	
COc1cc(/C=C/C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)ccc1OCC#N	3360761	DQSXDZSNPSAFCH-ACCUITESSA-N	436.508	3.981	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9271337	FHURLQXWHBITDZ-FQEVSTJZSA-N	434.404	3.975	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)o1	9353798	RYGDMOHKIHHPKS-MPFCKMIDSA-N	438.524	3.675	30	40	IHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)C1CCCCC1	13554622	KIJSHVRHPDZGED-OVGZCAFISA-N	426.991	3.517	30	40	IHEB	
C=CCN1CCN(C(=O)c2cc(C(C)C)n[nH]2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	72351761	NURAJCKFHLWDMP-DEOSSOPVSA-N	443.551	3.677	30	40	IHEB	
Cc1ccc(/N=C2\S/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)C(=O)N2C)cc1	408908569	ANTABJNCPSAVSW-QNQNADBQSA-N	438.509	3.974	30	40	IHEB	
C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)c2ccccc21	409096429	FRRHCRYIOORXRE-LDADJPATSA-N	447.516	3.676	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(F)cc1	409343053	CJXSZCXPPPVMMO-UHFFFAOYSA-N	439.516	3.572	30	40	IHEB	
CCc1nnc(N2CCN(Cc3ccc(C#N)cc3)CC2)n1Cc1ccc(Cl)s1	1649623312	AXHWBTKXDIQVJH-UHFFFAOYSA-N	426.977	3.798	30	40	IHEB	
COc1ccccc1-n1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O	9120323	SDHJGNZPSZASCA-UHFFFAOYSA-N	442.500	3.997	30	40	IHEB	
COc1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1OC	13598444	JHLSEHICKZNTCO-CIAFOILYSA-N	446.554	3.524	30	40	IHEB	
N#Cc1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2	23153901	MPBMXSPMZOBKRI-NRFANRHFSA-N	431.517	3.957	30	40	IHEB	
C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(Cc4ccccc4)CC3)nn2c1C	72389859	AZOINHHCPUKTGE-UHFFFAOYSA-N	431.584	3.961	30	40	IHEB	
O=C(O)CCOc1cccc(/C=C/C(=O)c2cc3c(cc2Br)NC(=O)CO3)c1	97162033	BVYVTHCORYXEMV-SNAWJCMRSA-N	446.253	3.530	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1	102889179	MMRUJKBEVRLHHZ-MRJHHRETSA-N	425.481	3.638	30	40	IHEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc([N+](=O)[O-])ccc2Cl)n1	104987421	OZAAHTIKHDXZCA-WSDLNYQXSA-N	426.868	3.557	30	40	IHEB	
C#CCOc1c(I)cc(CNc2cccc(C(=O)O)c2)cc1OC	408613863	WQCFWZROEKFIMC-UHFFFAOYSA-N	437.233	3.622	30	40	IHEB	
Cc1nc2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/c1ccc2c(c1)OCO2	2225195	FDHIHKNWOPAMIS-ODCIPOBUSA-N	425.242	3.560	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\SC(C)(C)C(=O)N2S(=O)(=O)c2ccccc2)cc1	3236589	BBPPGWGVZWMHCL-VZCXRCSSSA-N	432.523	3.594	30	40	IHEB	
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3CCN(C(=O)CC)CC3)cc2)c1O	4121327	IOGKRYJZFFAUFW-HZHRSRAPSA-N	426.473	3.508	30	40	IHEB	
CCOC(=O)[C@@H]1/C(=N/Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1	8435063	DLNWQENGZDNWIT-YLGULPNKSA-N	438.524	3.752	30	40	IHEB	
Cn1c(CC(=O)Nc2ccc(F)c(Cl)c2)nnc1SCC(=O)c1ccc(C#N)cc1	9031188	OVEZFALGKWMBAG-UHFFFAOYSA-N	443.891	3.635	30	40	IHEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccc(OC)cc2)n1CC	9127834	YVBSBYCMUWVAJI-UHFFFAOYSA-N	443.554	3.958	30	40	IHEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5ccccn5)c4ncn3n2)cc1	9411152	FNCJQUSCLXHRME-RPPGKUMJSA-N	427.468	3.639	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9428737	QQQKFWQUEGIPBZ-BQJUAITNSA-N	446.547	3.695	30	40	IHEB	
CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2C#N)C1=O	9874429	UZVOTUYXKFBLQF-HXUWFJFHSA-N	431.279	3.661	30	40	IHEB	
CCOC1(OCC)[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1(OCC)OCC	19944884	CNNIWWDRCRKZFB-VUVZNRFTSA-N	429.473	3.810	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O	51316035	SAKVJXOQPFWTHD-UHFFFAOYSA-N	437.805	3.660	30	40	IHEB	
C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c3ccccc3ccc21	100893872	GGUBRTZSLOYFAH-QPLCGJKRSA-N	439.496	3.884	30	40	IHEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318184	PRPJQCBLXLPMPG-YMYHBSLRSA-N	448.997	3.801	30	40	IHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)o1	102887973	GTMJEYNEFXQZBF-HOGKFDNTSA-N	431.444	3.981	30	40	IHEB	
CC1=C/C(=N\Nc2ccc([N+](=O)[O-])cn2)c2ccccc2/C1=N/Nc1ccc([N+](=O)[O-])cn1	104364390	NKJNCLZVLICWJE-ZHSJYHMCSA-N	444.411	3.885	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C	409329497	GPHUPXUBYIWKPO-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1	409402264	GWWKVYZVZUODQG-QGZVFWFLSA-N	427.460	3.886	30	40	IHEB	
CC[C@H](C)Oc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409407312	TTWARWBBUHIUDV-YMJGMLMDSA-N	447.329	3.776	30	40	IHEB	
CCCC[C@@H]1CC(=O)O[C@]1(C)C(=O)C[n+]1cc(Br)cc(Br)c1	1867921	OEVAQCVDGBUIEX-BZNIZROVSA-N	434.148	3.580	30	40	IHEB	
CCc1c(C)sc(N[C@](NC(=O)c2ccccc2)(C(=O)OC)C(F)(F)F)c1C#N	2283987	DFLZCSBCCIPDCP-GOSISDBHSA-N	425.432	3.764	30	40	IHEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F	2618953	TYISPQCIVNMARB-QFIPXVFZSA-N	442.491	3.810	30	40	IHEB	
COc1cccc(/C=N/Nc2[nH]c(=O)nnc2C)c1OCc1ccc(Cl)c(Cl)c1	6143388	XMOLHQMCCBCXPF-LSFURLLWSA-N	434.283	3.814	30	40	IHEB	
CC1(C)Cc2c(C#N)c(SCc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)c2CO1	13749756	OSYCZTBMYNJTET-UHFFFAOYSA-N	440.525	3.842	30	40	IHEB	
CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccccc1	15613147	HHVKBEKGFRYDOM-HSZRJFAPSA-N	439.581	3.863	30	40	IHEB	
CC(C)NC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O	20466464	DCNFEUQXSDDOPL-CHYNBCOXSA-N	439.600	3.641	30	40	IHEB	biogenic,in-vitro
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1	102747522	ZDFDHCWOSPQRML-JBCNATCCSA-N	435.455	3.543	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(F)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225671062	IIECWERMUFMHTP-CNNODRBYSA-N	433.501	3.536	30	40	IHEB	
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1	1101019	MFOJCWTWFJGNQD-CIAFOILYSA-N	428.423	3.771	30	40	IHEB	
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C(=O)OCC)cc1	2310373	WVVIRSIUXAKGNR-UHFFFAOYSA-N	425.448	3.646	30	40	IHEB	
C=CCn1c(SCC(=O)NCCc2ccc(F)cc2)nc2sc(C)c(C)c2c1=O	2646867	YTRLDHMXTLVPNO-UHFFFAOYSA-N	431.558	3.851	30	40	IHEB	
C=CCN1C(=O)[C@@H](CC(=O)c2ccc(F)cc2)S/C1=N/N=C/c1ccc(N(C)C)cc1	16754327	QGZTVZYUJIYVCP-NXBZYNMESA-N	438.528	3.985	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccccc2c1=O	17231576	JZOBWOQFFIRPJI-OAHLLOKOSA-N	433.533	3.855	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(N(C)C)cc2)cc1OC	18200914	GLOLKAKEVAKXBQ-BXKMTCNYSA-N	445.523	3.777	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccncc2)cc1	20437030	CJEIJTPYPOMSOP-QFIPXVFZSA-N	435.524	3.567	30	40	IHEB	
CCN(Cc1ccc(Br)s1)C(=O)CSc1nc(C)nc(C)c1C#N	29674375	DYBQIPARRNLHFE-UHFFFAOYSA-N	425.377	3.930	30	40	IHEB	
C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3cccc(I)c3)oc12	73641686	UBJAEZVHGJREBA-UHFFFAOYSA-N	448.172	3.798	30	40	IHEB	
NC(=O)c1ccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1	98001252	HQQONIZVINCPKC-SECBINFHSA-N	448.188	3.759	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102589555	KPCACBYRAWXUTH-MRJHHRETSA-N	437.496	3.667	30	40	IHEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)s1	224561566	FRWUKUIRUOAKLT-ZDUSSCGKSA-N	447.007	3.653	30	40	IHEB	
C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc2c(c1)OCCO2	224845018	SHTRVFSSZCZUAA-UHFFFAOYSA-N	437.901	3.669	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCCC)C2=O)cc1OC	409215144	XJWCOIDMHMNJIV-WJDWOHSUSA-N	438.933	3.866	30	40	IHEB	
Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccccc1Br	409404999	FRQUJQKHTLZIAR-HZVDNRATSA-N	438.325	3.998	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	8919195	IUWAQKCIHHMLGL-MRJHHRETSA-N	437.496	3.748	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)n(Cc2ccc(F)cc2)c1C	9254502	CVIQDQSSCIJONV-UHFFFAOYSA-N	448.498	3.963	30	40	IHEB	
Cc1cc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)c(C)n1[C@H](C)c1ccccc1	9448053	PRJCDLBVHFTJHX-GOSISDBHSA-N	444.535	3.519	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	9580337	SMDMXUJVZPSMEZ-FWRKBDRZSA-N	434.970	3.574	30	40	IHEB	
COc1c2c(cc3c1[C@H](CC(=O)c1ccc(C#CC(C)(C)O)s1)[N+](C)(C)CC3)OCO2	12296283	XDSDRDVIRKOXJD-KRWDZBQOSA-N	442.557	3.554	30	40	IHEB	biogenic
O=C(C1=C(O)C(=O)N(CCCNCCO)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	12429088	WOPLFAPVKRXJGJ-IBGZPJMESA-N	449.334	3.544	30	40	IHEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1	21252074	RMOSGHNUSIKYCL-LBPRGKRZSA-N	435.358	3.621	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1	30940620	HHPBEZXSQDJLTQ-NRFANRHFSA-N	444.553	3.715	30	40	IHEB	
C[C@@H](C(=O)NCCn1nc(C(F)F)cc1C(F)F)n1nc(C(F)(F)F)c2c1CCC2	36614050	NUIBFCQMVABKLZ-QMMMGPOBSA-N	441.351	3.840	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102887002	ZHOKZSISARBYMS-NHFXJNLRSA-N	438.436	3.918	30	40	IHEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1ccc(Cl)c([N+](=O)[O-])c1	408739978	CDNMPUBPVIFCDK-RVQTXVGNSA-N	437.264	3.668	30	40	IHEB	
CCOc1ccc(/C=N/n2c(N)c(C(=O)N[C@@H](C)CC)c3nc4ccccc4nc32)cc1	2396106	WWDPJANONPENSS-IXORVSQSSA-N	430.512	3.976	30	40	IHEB	
COc1cc(-c2nc3ccccn3c2/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)ccc1O	3068514	GCJWFZXXBHHYOI-SSDVNMTOSA-N	449.379	3.988	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1	13568666	ITYMFLYXARBMID-YJBOKZPZSA-N	437.492	3.725	30	40	IHEB	
Cc1ccc(OCc2nc(C#N)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)o2)c(C)c1	13626005	JMSYEMBXGZDZHV-UHFFFAOYSA-N	446.507	3.793	30	40	IHEB	
C=CCc1cc(OCC)cc(CN2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1O	40149264	LGUFNBLSVLYIDP-UHFFFAOYSA-N	437.584	3.893	30	40	IHEB	
COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(-c5cccnc5)c4ncn3n2)cc1	95101271	OELFKZZILTVWJK-RAWMCFOBSA-N	427.468	3.639	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	102589550	KPCACBYRAWXUTH-JBCNATCCSA-N	437.496	3.667	30	40	IHEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccco2)nc1C	102702028	FVQGAQNUMSHBFL-SXWSKBOKSA-N	444.490	3.909	30	40	IHEB	
CCCCCn1/c(=N\C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3ccccc3nc21	102920754	OZBMHZZEFYZMJJ-ANYBSYGZSA-N	447.445	3.730	30	40	IHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@H]4C3=O)o2)c1	226663248	QTJFLUOEJMVMBX-DYJLZLMXSA-N	430.460	3.510	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC	408817831	WJMVQOMLVLNFMT-MHWRWJLKSA-N	442.855	3.676	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCC)C2=O)cc1Cl	409217392	CHMFLOIMPYEKJV-ZROIWOOFSA-N	427.309	3.568	30	40	IHEB	
C#CCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N2CCCCC2)C1=O	409375734	OOBYORLDTDFOTB-QNGOZBTKSA-N	434.517	3.901	30	40	IHEB	
C=CCOc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409408946	ZXNBPCHRWVUHPI-DFEHZGFQSA-N	445.313	3.554	30	40	IHEB	
O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccsc1	9612908	WTLWBYGRGNFQCW-VXLYETTFSA-N	446.466	3.601	30	40	IHEB	
COc1ccccc1NS(=O)(=O)c1cc(N/C(S)=N\C[C@@H]2CCCO2)ccc1C	13598446	ROLULHMMOUMWLO-INIZCTEOSA-N	435.571	3.681	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccco1	102872855	RNDNMHNJASXELT-MFNABZLCSA-N	438.524	3.757	30	40	IHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OCC	408799155	JVPAUWLQZIJDKT-GZTJUZNOSA-N	438.867	3.726	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(Cl)cc1	2447372	BGRQQRPJRQSZQL-UHFFFAOYSA-N	427.917	3.614	30	40	IHEB	
COc1cccc(N2C[C@H](C(=O)Nc3ncc(Cc4ccc(C#N)cc4)s3)CC2=O)c1	12851369	YKCFBOVKANFRQF-QGZVFWFLSA-N	432.505	3.606	30	40	IHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC	14011091	LMUUNGKCZQAQGH-ATVHPVEESA-N	426.856	3.970	30	40	IHEB	
COC(=O)c1ccc([C@@H]2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)cc1	16779092	WHGFGEBERDQGOV-CQSZACIVSA-N	435.482	3.794	30	40	IHEB	
N#CCCN(C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)c1ccccc1	65565055	JEKUMVMMGPATRC-UHFFFAOYSA-N	440.297	3.772	30	40	IHEB	
C=CCOC(=O)NSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	79670038	DYFXVMRQTXVHIG-IBGZPJMESA-N	442.493	3.539	30	40	IHEB	
CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCCOC	102523759	JZYYITIJMSCSPY-HOGKFDNTSA-N	439.508	3.861	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCCSCc2ccccc2Cl)cc1)S(C)(=O)=O	408545637	LVHGFKTZZMDGPO-UHFFFAOYSA-N	439.002	3.955	30	40	IHEB	
CCOc1cccc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c1O	408726097	PTSNDZZUWYVQKR-PCLIKHOPSA-N	441.495	3.753	30	40	IHEB	
CC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408730087	MYRIBVVLHNSRDK-BYDHBGLRSA-N	443.572	3.555	30	40	IHEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC	408849228	YLZXIHKDIRHJTF-KGENOOAVSA-N	444.487	3.719	30	40	IHEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OS(=O)(=O)c1ccc(C)cc1	408885955	HGISGCIQQZMRIU-WSDLNYQXSA-N	442.453	3.521	30	40	IHEB	
CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C(=O)N1CC	408930180	SZOVKRIHJGUALW-HIZUVTEDSA-N	447.738	3.878	30	40	IHEB	
N#C[C@]1([C@H]2CC(=O)N(c3ccccc3[N+](=O)[O-])C2=O)CCCc2cc3c(nc21)CCCC3	585152449	FXQIMPSDJGMJQX-XDHUDOTRSA-N	430.464	3.546	30	40	IHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(CC)CC)c1	9041178	BBPZYSAJLVXLBV-MOBKVPTQSA-N	438.524	3.998	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2ccc(OC)cc2)C1=O	9296182	GZXQFFZKRXXKJV-AQTBWJFISA-N	439.489	3.565	30	40	IHEB	
N#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c1	13130293	QAZDLGZHSPMCQM-LJQANCHMSA-N	437.500	3.866	30	40	IHEB	
COc1ccccc1[C@H]1C(C(=O)c2cc(Cl)ccc2O)=C(O)C(=O)N1CCCN(C)C	20309218	GVLRBZOIRRUWAL-FQEVSTJZSA-N	444.915	3.584	30	40	IHEB	
Cc1ccc(/N=C(\N)NC2=N[C@H](CC(=O)Nc3ccc(Cl)c(Cl)c3)C(O)=N2)cc1	22607477	JFZYNKZTQHARNM-OAHLLOKOSA-N	433.299	3.561	30	40	IHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCc1ccc(Cl)cc1	32776980	DEFOBQMHAUJTIE-UHFFFAOYSA-N	434.009	3.554	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1OC	102888974	BKEJHNPKULJVKJ-JBCNATCCSA-N	425.481	3.551	30	40	IHEB	
C=CCOc1c(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cccc1OC	408535146	UVYAFCNJCWOWQU-LGMDPLHJSA-N	426.519	3.806	30	40	IHEB	
O=C(O)c1ccc(Cn2cc(C=Nn3c(O)nc4ccccc4c3=O)c3ccccc32)cc1	409355416	BWJDDBFCEKPLNY-UHFFFAOYSA-N	438.443	3.686	30	40	IHEB	
C[C@@H](Oc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(C#N)cc1	14359079	NCPVYTLKBVIBBH-OAHLLOKOSA-N	441.534	3.851	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2cnccn2)C1	19015832	CYAWWLWOHMURMF-HHHXNRCGSA-N	440.547	3.911	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl)c1cccs1	20082529	YFSKVUYXKBWBGI-IBGZPJMESA-N	446.956	3.702	30	40	IHEB	
COCCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1	100331151	JJPTZNBDQKJBEI-MSYUKONTSA-N	429.454	3.559	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c(OC)c1	102869282	OKGXAIMMVZHVLZ-MRJHHRETSA-N	434.448	3.935	30	40	IHEB	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3[C@H](OC(C)=O)C[C@@]4(C)[C@@H](CC[C@H]4C(C)=O)[C@H]3C[C@@H]3O[C@@]32C1	257349404	NYTQPMDIIMFGFG-LVMOQBGBSA-N	432.557	3.839	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1O	409100295	UERCBAOYRVBONY-XNTDXEJSSA-N	442.924	3.922	30	40	IHEB	
NC(=O)COc1c(Cl)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl	409217245	APQFRUSSJVBKHX-UHFFFAOYSA-N	436.291	3.986	30	40	IHEB	
C=CCc1cc(C(=O)N2CCNC(=O)[C@@H]2c2ccc(C(F)(F)F)cc2)cc(OC)c1OC	536237926	HLXWOAMPLDXUTJ-IBGZPJMESA-N	448.441	3.764	30	40	IHEB	
Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1	1276169	HOBDVVZPGAIQEU-LGJNPRDNSA-N	438.447	3.712	30	40	IHEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc(O)c2)cc1OC	6240086	PDQKPNDPWPEYSY-JOCHJYFZSA-N	449.459	3.823	30	40	IHEB	
CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)c1	9252396	TXLCZKPVPTXRFJ-UHFFFAOYSA-N	427.873	3.951	30	40	IHEB	
N#Cc1c(SCC(=O)Nc2ccccc2C(F)(F)F)sc2c(O)cc(=O)[nH]c12	13568715	GDSGMLDIIABIBD-UHFFFAOYSA-N	425.413	3.916	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cnn(CC)c1	36631363	DRWBXUZKJKZQPV-UHFFFAOYSA-N	432.937	3.740	30	40	IHEB	
C[C@@H](NS(=O)(=O)CC1CCN(C(=O)OCc2ccccc2)CC1)c1ccc(C#N)cc1	89904758	SEXKQVBGKLCFIO-GOSISDBHSA-N	441.553	3.587	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCCCc2ccc(OC(C)C)cc2)cc1)S(C)(=O)=O	218390430	ZQEUDHJCZQZJOM-UHFFFAOYSA-N	430.570	3.788	30	40	IHEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1	218667811	SUOWQHKOZZZXFF-BBTUJRGHSA-N	435.929	3.742	30	40	IHEB	
C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N2CCCC[C@@H]2C)C1=O	409216555	JIPDDSLBKUCTKK-HIXWQLQUSA-N	432.929	3.789	30	40	IHEB	
COC(=O)[C@H](C)Oc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1	1531383364	GWWKVYZVZUODQG-GNYKCMPYSA-N	427.460	3.886	30	40	IHEB	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O	2486829	YXRCHEOXRKBQDQ-UHFFFAOYSA-N	432.856	3.940	30	40	IHEB	
C=CCSc1nnc([C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)n1CC	3125381	YEMOWHUBOFASBF-IBGZPJMESA-N	446.573	3.978	30	40	IHEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	6196012	BZAGBJSQVBNLNO-UWJYYQICSA-N	441.455	3.687	30	40	IHEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2	61997612	GLPQCIJXHCDCDM-RAEUIGNCSA-N	445.003	3.989	30	40	IHEB	biogenic
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(Cl)ccc21	101120538	PDWAGIDKNVHHKQ-XDOYNYLZSA-N	432.954	3.913	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)cc1Cl	102882993	JGSBQGSMYTZIKI-NHFXJNLRSA-N	446.906	3.861	30	40	IHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1	138309061	WRYFIHYCEODQDR-ADLFWFRXSA-N	443.565	3.596	30	40	IHEB	
O=C(O)COc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2)NC1=O	408531800	RHCNBZJVUUZGFV-DHDCSXOGSA-N	433.283	3.804	30	40	IHEB	
C/C(=N/Nc1nc(=Nc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1)c1cccc([N+](=O)[O-])c1	408725058	IQUYIYWOPBGMMD-MWLSYYOVSA-N	440.467	3.947	30	40	IHEB	
COc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC	409067968	FBTQZYWSHOWNRV-UHFFFAOYSA-N	425.481	3.592	30	40	IHEB	
CC(C)(C)c1ccccc1OCC(=O)N=C1C=CC(=[S@](=O)(O)Nc2nccs2)C=C1	409416001	MQFUIYXXYGKIPZ-UHFFFAOYSA-N	445.566	3.870	30	40	IHEB	
CC(C)=CCC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@](C)(O)[C@H]2O[C@@H]2C(=O)C(CO)=CC1	1772591227	MRONODIEWDCJKX-OQYVTVKQSA-N	432.557	3.583	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccc(I)cc2)cc1	827929	RWOFMAZEASLSQX-MRXNPFEDSA-N	433.245	3.808	30	40	IHEB	
CCOC(=O)c1cccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)c1	1355159	HKIYHEIMANUFAB-UHFFFAOYSA-N	435.461	3.743	30	40	IHEB	
C#CCOc1c(Cl)cc([C@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)cc1Cl	2179307	OJFPSMBTSAXJSN-MRXNPFEDSA-N	436.291	3.860	30	40	IHEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(OC)c(CN5CCCC5)c4)c(C)nc3c2c1	2238088	CLCRDBUASVXZOS-VULFUBBASA-N	445.523	3.681	30	40	IHEB	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	9370836	UYULVZRTPRVLFC-IBGZPJMESA-N	446.375	3.681	30	40	IHEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)c3[nH]c4c(c3C)C(=O)CCC4)CCCCC2)cn1	12144137	FRSDLCBMCAPGEP-UHFFFAOYSA-N	432.524	3.680	30	40	IHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)s1	13720553	HALJOEUGEKGSFV-MRXNPFEDSA-N	428.539	3.687	30	40	IHEB	
CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])S2)cc1	33701602	YNCYZLXVUPPSET-ZDLGFXPLSA-N	429.454	3.902	30	40	IHEB	
CCCCCCCCN1C(=O)CC(=O)N=C1SCC(=O)Nc1ccc2c(c1)OCCO2	100749655	DEEXMLRWHZXCBA-UHFFFAOYSA-N	447.557	3.605	30	40	IHEB	
C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OC	101123765	CJVFLIWDFMSQNF-TWGQILOBSA-N	436.489	3.728	30	40	IHEB	
CCCCCn1/c(=N\C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102742439	RQIMDZNLNXCSTD-IADYIPOJSA-N	443.482	3.900	30	40	IHEB	
CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](OC(C)=O)C[C@]12C	245230649	VWUYCCFTZNMQOR-GOLUXMAOSA-N	444.499	3.597	30	40	IHEB	
COC(=O)c1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1	408730879	VDEKZYNCROTVGK-PCLIKHOPSA-N	434.517	3.971	30	40	IHEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC	408983860	NUJUYFJPDMJNIM-BOPFTXTBSA-N	438.867	3.726	30	40	IHEB	
Cc1cc(SCC(=O)N2CC(=O)Nc3ccccc32)n2c(nc3ccccc32)c1C#N	8706381	VVWSENZMSLBYCM-UHFFFAOYSA-N	427.489	3.745	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccnc2)cc1	9009352	IGUUVHQFGVZYHX-JOCHJYFZSA-N	437.540	3.791	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccco2)nc1C	9233266	VNNRHPIKLZWVGW-MRXNPFEDSA-N	438.461	3.922	30	40	IHEB	
CCOc1ccc2c(c1)O/C(=C\c1ccc(OC(=O)N3CCOCC3)c(OC)c1)C2=O	9419310	FXODEKGCWFABGU-BKUYFWCQSA-N	425.437	3.541	30	40	IHEB	
Cc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C#N)cc3)c2)c1	16097041	HVHOHPKPJKEDGJ-UHFFFAOYSA-N	441.534	3.777	30	40	IHEB	
Cc1ccc(-c2cc(C(=O)Nc3cccc(C#N)c3)nn2[C@H]2CCS(=O)(=O)C2)cc1C	33325921	FHGULOZGSZCVPM-FQEVSTJZSA-N	434.521	3.651	30	40	IHEB	
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3cccc(OC)c3)c2)C1=O	72391017	ZQBBMXIDTDVBGF-ILBGXUMGSA-N	448.563	3.557	30	40	IHEB	
O=C(O)c1ccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1	101461247	YSABHOOPZGMDPQ-HIXSDJFHSA-N	429.392	3.512	30	40	IHEB	
C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1	409328859	BQAAVKUTIMJMKD-KGENOOAVSA-N	434.517	3.873	30	40	IHEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)C(C(=O)OC)=C1C	654482	GFNVLZYMHBHGDA-QNGOZBTKSA-N	432.476	3.563	30	40	IHEB	
C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(OC)c1	2729871	PFDHDOMIUGEHBS-LWVPEANGSA-N	439.493	3.540	30	40	IHEB	
Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)OCc2ccc(C#N)cc2)cc1	3343602	XZLGWRJJDUCNTJ-XMMPIXPASA-N	446.528	3.726	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccncc1	8836154	FZFWLLJJBXJRHM-JBCNATCCSA-N	449.507	3.600	30	40	IHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Br)cc2)o1	8987719	ODQMTNJSUWMWRC-MRXNPFEDSA-N	440.253	3.923	30	40	IHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)c(OC)c1	9370687	QYVGZVNQXPBKJZ-HXUWFJFHSA-N	440.452	3.990	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1Cl	13127755	UYWXNRIWDMNPBP-HXUWFJFHSA-N	428.916	3.879	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1	13879938	PIWPBQSNZKDTAY-UEAMBXKFSA-N	443.500	3.983	30	40	IHEB	
CC(C)N1CCC(N(C)C(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CC1	19447832	IOLYSKVBOAKPGV-UHFFFAOYSA-N	427.552	3.612	30	40	IHEB	
COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCN(C)C	20133772	QMPNLMKNJBCRFV-JOCHJYFZSA-N	434.492	3.971	30	40	IHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1ccc(Cl)cc1	20309150	MBJCWKDYESMLJZ-SFHVURJKSA-N	435.307	3.839	30	40	IHEB	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)c2C#N)C1	32666462	CDHCUOGAVADSDB-FATZIPQQSA-N	442.585	3.820	30	40	IHEB	
CCOCc1c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)oc2ccccc12	36441013	XAXATCHORUGTNG-UHFFFAOYSA-N	441.509	3.692	30	40	IHEB	
CCOc1cc(C#N)ccc1OCC(=O)N(CC)Cc1cc(Br)ccc1O	72304695	QXIZPFPWGWIBIW-UHFFFAOYSA-N	433.302	3.853	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)cc1Cl	102859608	UZGOLSBRYAQZNR-LFVOPCPISA-N	432.904	3.623	30	40	IHEB	
C=CCOc1ccc(NC(=O)CCCN(c2ccccc2OCC)S(C)(=O)=O)cc1	222613360	ANFLSKVWUGVHDQ-UHFFFAOYSA-N	432.542	3.835	30	40	IHEB	
CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(N)=O	409297361	KXXUTOLEVHUZGU-UHFFFAOYSA-N	448.523	3.589	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)c(OC)c1	409299230	RLGWJRRHUSUVLV-UHFFFAOYSA-N	446.301	3.629	30	40	IHEB	
Cc1ccc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1	2220032	CPVFLPFVPGVEEZ-RWPZCVJISA-N	444.539	3.902	30	40	IHEB	
COc1cc2c(cc1O)CCN(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]13)[C@@H]2C	8951834	LKNRIAFOBSDUTE-YUWXDNOHSA-N	441.568	3.847	30	40	IHEB	biogenic
COc1cc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc(C)nn32)cc(OC)c1OC	9129237	UTWASNBXQDVRBE-LRTDBIEQSA-N	436.468	3.621	30	40	IHEB	
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CNC3CCN(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2	12883192	JVWNUKZYBNZUFV-NSWATTKLSA-N	438.612	3.768	30	40	IHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3cccc([N+](=O)[O-])c3)c2c1	15920407	DAPIXVIATXHOPF-NRFANRHFSA-N	435.436	3.612	30	40	IHEB	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccnc3ccccc13)c1c([nH]c(=O)[nH]c1=O)N2	18200545	BXXGXMAIOMLODU-CWTRNNRKSA-N	442.500	3.631	30	40	IHEB	
CN(C)[C@H](CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccnc1)c1cccs1	102706348	LKTCECPFBNJIFW-ZXBXCRBPSA-N	433.533	3.868	30	40	IHEB	
CCOc1ccccc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	408741492	MHFVOSDUQOKLRX-FVUPAENESA-N	446.326	3.614	30	40	IHEB	
COc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1	4301772	SPSRQSSNGCUSJW-NRFANRHFSA-N	436.537	3.913	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC	8399497	BVXPAIYPDVNWDM-OQLLNIDSSA-N	446.887	3.884	30	40	IHEB	
C=CCn1c(SCC(=O)NCCc2ccc(OC)cc2)nnc1-c1ccccc1OC	8754496	IGGCGUFFRLDCEM-UHFFFAOYSA-N	438.553	3.599	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1	9353795	RYGDMOHKIHHPKS-NZXCCLHUSA-N	438.524	3.675	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCCN(C)C)cc1	13726088	HSHRNTRVJKFLNN-JOCHJYFZSA-N	433.508	3.707	30	40	IHEB	
C=CCn1cc(C(=O)Nc2ccc(OC)c(OC)c2)c2nn(-c3ccccc3)c(=O)c-2c1	16960012	RWCFJDQPCWNUFB-UHFFFAOYSA-N	430.464	3.594	30	40	IHEB	
CC(C)Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	20789783	PIMOEEBQNIIPRN-UHFFFAOYSA-N	432.568	3.965	30	40	IHEB	
C=CCn1c(SCCn2c(=O)oc3ccccc32)nnc1[C@H]1COc2ccccc2O1	32777097	NOADHPGHNTXNPJ-LJQANCHMSA-N	436.493	3.677	30	40	IHEB	
O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F	36614065	BEHIXSGGHLVSLN-OCAPTIKFSA-N	440.315	3.766	30	40	IHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102862403	FCZMUYAANBJMGC-JBCNATCCSA-N	429.432	3.920	30	40	IHEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	8568528	USKZKGWZJMUHNZ-JOGXUEJDSA-N	429.473	3.593	30	40	IHEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8904624	BXASRTBVNDQJFK-MRJHHRETSA-N	440.565	3.625	30	40	IHEB	
C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1	12916053	WOCGZUSOIROIBC-FQEVSTJZSA-N	446.595	3.709	30	40	IHEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(OC(C)C)c1	13691613	JSPVQEJJDKBOFR-QFIPXVFZSA-N	446.507	3.987	30	40	IHEB	
C=CCn1cnnc1SCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1	14640203	NNUSZUBAYMYYAE-UHFFFAOYSA-N	448.596	3.517	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1Cl	17145960	VWIXGHRUCAKUCY-HXUWFJFHSA-N	428.916	3.797	30	40	IHEB	
N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1	19860851	OGAZJLACQOHDDA-SFHVURJKSA-N	431.945	3.587	30	40	IHEB	
CCOc1ccccc1CCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	25449802	LAZKUBGGCWVNQM-UHFFFAOYSA-N	443.569	3.907	30	40	IHEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)cc1	32503850	CJYATLSOPLIWPT-FZVFMAQTSA-N	448.997	3.801	30	40	IHEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(F)c1	102748216	JPQCKICCFWDLBX-GROYHEBESA-N	443.431	3.760	30	40	IHEB	
C=CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccccc3OC)[C@@]1(C)Oc1c(OC)cccc12	104787110	JYUDWJJOUAVIDZ-YDHSSHFGSA-N	440.521	3.594	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)NCc2ccncc2)cc1)S(=O)(=O)c1ccc(C)cc1	224478746	ZZHDVYMLUNPPIR-UHFFFAOYSA-N	435.549	3.697	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2c(Br)c(C)n(-c3ccccc3)c2C)C(=O)NC1=S	408901992	JQASMTJGJRXAQC-LFIBNONCSA-N	444.354	3.669	30	40	IHEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O	409402080	CWEUQQXSOAXHMI-UHFFFAOYSA-N	430.420	3.958	30	40	IHEB	
C=C[C@]1(COCc2ccccc2)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OCc1ccccc1	584884018	ASKJAQWLLAHJKD-ZFFYZDHPSA-N	440.492	3.565	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1	1355058	SZSOWCHENSGOIZ-UHFFFAOYSA-N	449.488	3.785	30	40	IHEB	
CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	6162443	DJXNIOUBZDVSAN-JBYOLUDKSA-N	441.524	3.652	30	40	IHEB	
Cn1c(CS/C(N)=N\N=C\c2ccccc2)c(Br)c(=O)n1-c1ccccc1	8387091	IKDQCSKJWXSHPJ-WSDLNYQXSA-N	444.358	3.521	30	40	IHEB	
O=C1N/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1ccc(Br)cc1	9059451	YXYBBKUWTBLQPW-RPJLVFAOSA-N	433.287	3.522	30	40	IHEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CON=C1c2ccccc2-c2ccccc21	9631002	FUSUBOWZDZUTRP-UHFFFAOYSA-N	449.532	3.633	30	40	IHEB	
C/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc(OC)c(O)c(OC)c1	103371659	OHZFANZBYOARPS-YPADEYIUSA-N	435.452	3.954	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1	8838269	AIOHIPNDVWBDPJ-JOCHJYFZSA-N	447.491	3.569	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1	10433956	HSFFFXJRVNJLMX-AWEZNQCLSA-N	438.933	3.707	30	40	IHEB	
CCCCO[C@H]1Oc2ccc([N+](=O)[O-])cc2C(=O)/C1=C/Nc1ccc(C(=O)O)c(O)c1	16639064	IJDOOLXUGBQJPT-NIHHCSOHSA-N	428.397	3.713	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1	16700329	IYKKERYJQCBCJR-JOCHJYFZSA-N	438.524	3.542	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC	17207908	DDEBPNBTCPWUSM-NRFANRHFSA-N	425.481	3.627	30	40	IHEB	
CCOc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)ccc1O	18207687	PPGWNFIFTBHLOK-JOCHJYFZSA-N	438.524	3.548	30	40	IHEB	
N#Cc1ccccc1-c1ccc(COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1	22415418	DUJNKGSPIIRJMX-UHFFFAOYSA-N	426.881	3.883	30	40	IHEB	
O=C(CCS)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21	65742656	VFSVPZQIICQYFK-UHFFFAOYSA-N	435.457	3.924	30	40	IHEB	in-vitro
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c1	226663256	QTJFLUOEJMVMBX-WOWNGTMESA-N	430.460	3.510	30	40	IHEB	
Fc1ccc(-c2cnc(Nc3cc(C[C@@H]4COCCN(C[C@H]5CO5)C4)ccn3)s2)cc1	2037849892	FANIOBBKIUFGON-PXNSSMCTSA-N	440.544	3.978	30	40	IHEB	
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1	2625547	VBUBKDUCPQQRAO-UHFFFAOYSA-N	442.928	3.922	30	40	IHEB	
COC(=O)c1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1	2839232	MGGIGAZGFOOMLP-ZDUSSCGKSA-N	425.203	3.606	30	40	IHEB	
C=CCOC(=O)c1nc(NC(=O)CSc2nnc3ccc4ccccc4n23)sc1C	8845918	MQAGRFXWUFDNHS-UHFFFAOYSA-N	439.522	3.721	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1	9274232	AJXGBSORLRINRZ-WOOAAIBNSA-N	443.569	3.532	30	40	IHEB	
CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2C#N)C1	12378132	JZAFGAJMJMPRPV-VOTSOKGWSA-N	426.454	3.694	30	40	IHEB	
CC(C)c1ccc(/C=C2\Oc3c(ccc4c3CN([C@@H]3CCS(=O)(=O)C3)CO4)C2=O)cc1	12442585	RVEQYKZQGSSQOI-DSDJNCIMSA-N	439.533	3.765	30	40	IHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1	33936393	WRYFIHYCEODQDR-HEFCMCLBSA-N	443.565	3.596	30	40	IHEB	
Cc1occc1-c1nnc(SCc2cc(O)n3ncc(C#N)c3n2)n1-c1ccccc1	40114258	KNCQOCMKOQWLRC-UHFFFAOYSA-N	429.465	3.748	30	40	IHEB	
O=C1CCCC2=C1[C@H](c1ccc(C(=O)O)cc1)n1ncc(C(=O)Nc3ccc(F)cc3)c1N2	44859058	OAGMALZSJJPKTG-NRFANRHFSA-N	446.438	3.995	30	40	IHEB	
CCOc1cc(/C=C/C(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)ccc1OC	65590259	WOCYSXAGIUKTIV-SSVWKNEZSA-N	437.521	3.519	30	40	IHEB	
CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)NCc1c(C)noc1C	101433519	QPWOMUUFDKVBCN-HXUWFJFHSA-N	436.597	3.579	30	40	IHEB	
C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	220250266	WQYIXVMJYPMUHI-GFCCVEGCSA-N	426.325	3.853	30	40	IHEB	
Cc1c(NC(=O)c2cccc(N/C=C/C(=O)C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C	3180975	VOSWALCPUHTTAC-VAWYXSNFSA-N	444.413	3.794	30	40	IHEB	
N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1	8855958	HAJGJBKCDQRBDA-UHFFFAOYSA-N	431.517	3.778	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1	9160818	AQBZGPUUWRFPQR-JOCHJYFZSA-N	427.460	3.820	30	40	IHEB	
N#CCCn1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c2ccccc21	9205998	KRRABWYURLGQLF-RUZDIDTESA-N	426.476	3.521	30	40	IHEB	
Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCc1ccc(-c2ccccc2C#N)cc1	14201646	RINVLSKNWOIGCZ-KRWDZBQOSA-N	438.578	3.623	30	40	IHEB	
Cc1ccc(S(=O)(=O)/N=C(/Nc2nc(C)cc(C)n2)N2N=CC[C@@H]2c2ccccc2)cc1	18058219	ACYSDPAUYCFDPT-OAQYLSRUSA-N	448.552	3.991	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1	33671678	BPOSQZXVLJVTMY-AJQWGZMRSA-N	441.524	3.650	30	40	IHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1	33936431	VQCAPNGENLQDQI-GFJSAUFNSA-N	449.594	3.657	30	40	IHEB	
Cc1cccc(-n2c(=O)/c(=C/c3ccccc3)s/c2=C(/C#N)c2nc3ccccc3n2C)c1	96793247	BVHCZRBWQVRYRB-JBKZKCMPSA-N	448.551	3.646	30	40	IHEB	
CCOC(=O)C1=C(C)N(/N=C/c2ccc(OC)cc2)C(=S)N[C@@H]1c1ccc(OC)cc1	12699550	SUOZNSOKYLEIIB-JHXRPTDYSA-N	439.537	3.806	30	40	IHEB	
CC(C)Oc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1	13072685	JDWSKALCGCBCER-UHFFFAOYSA-N	429.542	3.977	30	40	IHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)s1	102741649	VJAWXJGKSSLEBP-IBOXJLQUSA-N	428.539	3.530	30	40	IHEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1	102747518	ZDFDHCWOSPQRML-MRJHHRETSA-N	435.455	3.543	30	40	IHEB	
CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@@H](OC(C)=O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	118924358	QMVKBOXOOMXFOM-YPLQWTSFSA-N	430.541	3.807	30	40	IHEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)s1	224561513	FRWUKUIRUOAKLT-CYBMUJFWSA-N	447.007	3.653	30	40	IHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OCC	409351829	WYCVKWKDMQTRKY-XSFVSMFZSA-N	444.553	3.945	30	40	IHEB	
C=C1[C@](C)(C(=O)O)CC2=C(C)[C@]3(C=CC(=O)OC3(C)C)CC[C@]2(C)[C@@]12C(=O)O[C@@H](C)C2=O	1772591799	QDBOCUROZBHJGR-FWMDHHAUSA-N	442.508	3.533	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	703053	AFMUKYGHMBPTNZ-ZNRXUEPQSA-N	449.503	3.776	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2sc3c(c2c1=O)CCC3	9076099	BHTQGBYUYXBOBP-UHFFFAOYSA-N	442.522	3.772	30	40	IHEB	
N#Cc1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCCC2	10186992	ZJMNBSUIAUQQRZ-OAHLLOKOSA-N	435.596	3.742	30	40	IHEB	
C=CCc1cc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc(OC)c1O	72392996	ZCECXXBEQBZPOR-FQEVSTJZSA-N	432.524	3.654	30	40	IHEB	
CCCCCCCCN1C(=O)CC(=O)N=C1SCc1cc(=O)n2cc(C)ccc2n1	100749657	RIEFMTBGUAESAE-UHFFFAOYSA-N	428.558	3.712	30	40	IHEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1	224386406	DFDGPWIXUXFZOI-LLVKDONJSA-N	447.007	3.571	30	40	IHEB	
COc1cc(/C=N/NS(C)(=O)=O)cc(Br)c1OCc1ccccc1Cl	408841571	JWNMQRKDVYUZGH-DJKKODMXSA-N	447.738	3.573	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(Cl)c1	409360490	PVAGYYRYMPRHBN-UHFFFAOYSA-N	449.850	3.945	30	40	IHEB	
CC1([C@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC6(C/C(=N\O)[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)OCCO6)OCCO1	2038475218	NAEYIXYMDLDGKL-NBFYZJHYSA-N	449.588	3.562	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccccc1Cl	2443297	CCOSFUNGBMQSLX-UHFFFAOYSA-N	427.917	3.614	30	40	IHEB	
CCOc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(F)F)cc2OC(F)F)cc1	3265856	QKGAKOIVHICMDM-LSHDLFTRSA-N	436.383	3.601	30	40	IHEB	
O=S1(=O)N=C(N(CCO)/N=C/c2c3ccccc3cc3ccccc23)c2ccccc21	3642127	ZFQYNXDMKYSTPX-PCLIKHOPSA-N	429.501	3.770	30	40	IHEB	
C[C@@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC1(C#N)CCCCC1	8630065	NBYLHKITMZUSLG-CYBMUJFWSA-N	447.944	3.559	30	40	IHEB	
N#Cc1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)sc2c(O)cc(=O)[nH]c12	13568717	AIQBYDDPXCYXJE-UHFFFAOYSA-N	425.413	3.916	30	40	IHEB	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(S(=O)(=O)CCO)cc1	16161128	MSTOZZAZZCKOPN-UHFFFAOYSA-N	434.521	3.740	30	40	IHEB	
N#Cc1ccccc1Sc1ccccc1C(=O)NCc1ccnc(N2CCOCC2)c1	25759857	BNTJQNOALPATMS-UHFFFAOYSA-N	430.533	3.871	30	40	IHEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1	102530048	GYNGMBPKSLONPG-MRJHHRETSA-N	426.488	3.598	30	40	IHEB	
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409071330	JHFAZESYXCWEOZ-UHFFFAOYSA-N	441.436	3.640	30	40	IHEB	
N#CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531385057	RVMSCAIFDCXKJG-MFKUBSTISA-N	425.404	3.756	30	40	IHEB	
COc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC(C)C)CC1	2329085	WPYCEJIKZSSNAZ-SFHVURJKSA-N	445.523	3.524	30	40	IHEB	aggregator
CCn1c(SCC(=O)Nc2ccccc2C#N)nc2ccc(Br)cc2c1=O	9390357	BTFLAXDNMRXQFD-UHFFFAOYSA-N	443.326	3.781	30	40	IHEB	
COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccccc3OC)CC2)o1	12418787	LJFXFNLSZDWFLH-VAWYXSNFSA-N	444.491	3.696	30	40	IHEB	
C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)s1	17101870	XHPZBHOJGGGMAO-OVCLIPMQSA-N	438.166	3.976	30	40	IHEB	
COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(F)c4)CC3)o2)c1	21799865	CUCVSSCHAWPTCL-CMDGGOBGSA-N	432.455	3.827	30	40	IHEB	
N#CCOc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2ccc(F)cc2)C1=O	409013848	WHMUYQMSOUBLKW-MHWRWJLKSA-N	430.233	3.583	30	40	IHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1	4326011	VHPFJRJCFFRMJJ-FQEVSTJZSA-N	448.431	3.561	30	40	IHEB	
COCCN1C(=O)/C(=C/c2cn(CC(=O)O)c3ccccc23)S/C1=N\c1ccccc1	8756583	DMIOSRVUTGTVFJ-AXBKCQHESA-N	435.505	3.976	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccs3)ccc2O1	9436899	VJJLGPAVXCRHRM-QVKFZJNVSA-N	449.532	3.937	30	40	IHEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2)c([N+](=O)[O-])c1	9613485	ZKWZTCBECCGUSO-FYJGNVAPSA-N	442.453	3.556	30	40	IHEB	
Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)n1	12555563	DSBWWNKDBMXORW-SFHVURJKSA-N	449.454	3.936	30	40	IHEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)cc2C1=O	14188962	BDOMLYSJGIVYDF-UHFFFAOYSA-N	428.492	3.543	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1c(F)cccc1Cl	20028941	LCDCXQRBGZMGFG-FUVFPRGESA-N	435.879	3.655	30	40	IHEB	
N#Cc1ccc(/C=C/C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1	24496846	BIBBGRWVYQAXCZ-BJMVGYQFSA-N	433.899	3.619	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)Nc1nc(=S)[nH]c(O)c1[C@H]2c1ccc(N2CCOCC2)cc1	44973914	DRJAWUCXYNISSL-KRWDZBQOSA-N	438.553	3.882	30	40	IHEB	
Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(C#N)cc5)n4ccn3n2)cc1	45971297	PJBVRXAHXIUEDE-UHFFFAOYSA-N	439.504	3.955	30	40	IHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(Br)cc2)no1	101069975	PALFAWMBPODHET-IBOXJLQUSA-N	429.226	3.965	30	40	IHEB	
CCCn1/c(=N\C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919322	IGBXEULWUVBSEC-SLMZUGIISA-N	425.492	3.597	30	40	IHEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1	242437265	BVQFFRJVCHXGGN-NLWGTHIKSA-N	448.338	3.770	30	40	IHEB	
CCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccc(OC)c1	408709693	FPCDUHRNSOKNAC-UHFFFAOYSA-N	425.529	3.650	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)NC1=S	408903622	UULIRUJWTKEAPN-MHWRWJLKSA-N	442.924	3.740	30	40	IHEB	
C=CCOc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409285635	XVFUKTGNVLPATQ-UHFFFAOYSA-N	441.329	3.980	30	40	IHEB	
COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	669962	HDXSIGUXLABGIQ-UHFFFAOYSA-N	449.532	3.904	30	40	IHEB	
N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCC(C(N)=O)CC1	8654618	DYSFAWCKVUCCBK-UHFFFAOYSA-N	426.860	3.740	30	40	IHEB	
O=C(/C=C/c1ccc(Br)cc1)c1c(O)nc(O)n(CCc2ccccc2)c1=O	9347770	CTJZBBXBVMCPHE-DHZHZOJOSA-N	441.281	3.556	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)cc1	17180142	PNVSVGLOGQCMIH-QFIPXVFZSA-N	439.508	3.960	30	40	IHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	19137923	SDYAYMNXLHAUMU-AVRDEDQJSA-N	437.492	3.770	30	40	IHEB	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCC(=O)O	59639428	HDRWPAKJTBEZJE-UHFFFAOYSA-N	431.238	3.774	30	40	IHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2CN(CCC#N)CCN2CCOCC2)cc1	72318948	RETNCHWIWCQRRZ-UHFFFAOYSA-N	445.567	3.596	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(OC)c2OC)c1	102553066	DKOUJTYWEQWMNS-MRJHHRETSA-N	446.459	3.734	30	40	IHEB	
N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1	205870489	RECLUFCPUNECNM-FYJGNVAPSA-N	447.516	3.796	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C)c1	223938158	RPFAZQBPOJFBIC-UHFFFAOYSA-N	449.532	3.964	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)cc1OCC	409199649	CLZHGQRHQDTUPP-IEOAWGNMSA-N	442.537	3.535	30	40	IHEB	
N#Cc1ccc(CSc2nnc(NC(=O)NC[C@H](CO)Cc3ccccc3)s2)cc1	510232760	ZQJSULAQWWSVJQ-GOSISDBHSA-N	439.566	3.675	30	40	IHEB	
COc1cc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)cc(OC)c1OC	8565909	KMKBZBRHBSJXGR-WSDLNYQXSA-N	436.497	3.532	30	40	IHEB	
COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc4c(c3)OCO4)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1	13116375	DXWPMPKRONMHRN-GVAUOCQISA-N	437.492	3.823	30	40	IHEB	
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1	16790785	QMIVXKYJEOARBF-SMKREWLKSA-N	430.353	3.789	30	40	IHEB	
N#Cc1ccccc1-c1ccc(COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1	23456511	XFYLKERADPJWGK-UHFFFAOYSA-N	426.881	3.883	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccccc1	409333746	VMESJTXMEUFYTF-OAHLLOKOSA-N	439.516	3.825	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc(F)c1	409357741	KCHJOPNRBRRKGN-UHFFFAOYSA-N	434.383	3.611	30	40	IHEB	
Cc1cccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])c1	409361171	QOKPSVYMJZUOKV-UHFFFAOYSA-N	430.420	3.780	30	40	IHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O	1531226800	DEAFDCLMXNMXGR-SRZZPIQSSA-N	445.273	3.998	30	40	IHEB	
COc1ccc(/N=C(\C)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(Br)cc2)cc1	4295099	RGNGHTDLZGVFBA-QNDYCBLQSA-N	445.313	3.938	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)cc1OC	6601830	MTGJGVHFJKMGJZ-OAQYLSRUSA-N	425.481	3.627	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1	9425216	VNNGBSSBCACMOT-QFIPXVFZSA-N	447.443	3.838	30	40	IHEB	
CCOc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)ccc1O	18069038	PPGWNFIFTBHLOK-QFIPXVFZSA-N	438.524	3.548	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CN(C(=O)C2CCCCC2)CCO1	19015966	GTONRMOCPOMOBB-HHHXNRCGSA-N	447.579	3.771	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(F)cc1	20149930	OMVBDXVCJUNQMK-GOSISDBHSA-N	431.533	3.819	30	40	IHEB	
CCc1ccccc1/N=C1/S/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C(=O)N1CC	32193923	XDLJSTXCPFOWTF-OYPKHVMMSA-N	439.537	3.746	30	40	IHEB	
O=C(CN1CCN(CC#Cc2ccc(C(F)(F)F)cc2)CC1)Nc1ccccc1Cl	72312036	KKIRPGBKTKYIMJ-UHFFFAOYSA-N	435.877	3.967	30	40	IHEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cccc1OC	408535809	WSVAESPNYODCOZ-AQTBWJFISA-N	430.526	3.555	30	40	IHEB	
Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	409063365	AOSSKPXYTYQBRN-KIBLKLHPSA-N	437.447	3.601	30	40	IHEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(=O)O	409294921	CJDZSLMNSLRPLN-UHFFFAOYSA-N	435.480	3.798	30	40	IHEB	
CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@H]1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O	13400012	NXFGKGXCQVROSM-HMXCVIKNSA-N	443.532	3.866	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	20079826	HAFLCGHUUWUGEI-NRFANRHFSA-N	437.496	3.823	30	40	IHEB	
CCOc1c(I)cc(/C=N/NCc2ccccc2OC)cc1OC	20761467	VJNVYVTZTKATOX-RGVLZGJSSA-N	440.281	3.831	30	40	IHEB	
CC[C@@H](C)c1ccc(S(=O)(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1	31584316	SQZDSOOTUTXNEM-QGZVFWFLSA-N	437.569	3.751	30	40	IHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)c1ccccc1	32505013	QKMXPJDTDPHRLE-SJBDXFSSSA-N	440.468	3.621	30	40	IHEB	
N#Cc1c(Cl)cccc1N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1	36800324	HDNCEDJJQSQPFS-UHFFFAOYSA-N	439.972	3.711	30	40	IHEB	
COc1ccc(CCc2n[nH]c(/N=C(\O)C3(c4ccc(OC)cc4)CCOCC3)n2)cc1	95472477	HVSWWMAVOYILQC-UHFFFAOYSA-N	436.512	3.944	30	40	IHEB	
FC(F)(F)C(/C(=N/C(=S)N1CCOCC1)C(F)(F)C(F)(F)F)C(F)(F)F	102121381	VRUUXXTUHYVNMJ-OUBWWKSTSA-N	426.251	3.983	30	40	IHEB	
CC1([C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32/C=N/O)OCCO6)OCCO1	118918198	OQYPQCQNRCWUEG-CZQBVZCNSA-N	449.588	3.562	30	40	IHEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1C=Nc1ccc(Br)cc1Cl	408535927	PBEAGZLXHOPNKK-SNVBAGLBSA-N	438.640	3.843	30	40	IHEB	
COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408731373	LZXYZYFGFFAFIY-NRFANRHFSA-N	425.441	3.742	30	40	IHEB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)cc1	409353757	QZNZEVJCHBSNSA-UYRXBGFRSA-N	437.477	3.663	30	40	IHEB	
N#Cc1cccnc1N1C[C@@H]2CN(c3nc4ccc(Br)cc4s3)C[C@H]2C1	2086868796	KTFDBKQOSISTGM-ZIAGYGMSSA-N	426.343	3.898	30	40	IHEB	
CCOc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1	4763461	KUZRGNMDRJPKED-JBYOLUDKSA-N	441.524	3.650	30	40	IHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)cc1	6245001	JANMYBLABDRLED-OAQYLSRUSA-N	428.444	3.960	30	40	IHEB	
N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCCC2	10186812	PHZVNYBBILPYGQ-UHFFFAOYSA-N	449.623	3.990	30	40	IHEB	
N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23908730	HNHXOGJKEDEPMF-UHFFFAOYSA-N	425.488	3.912	30	40	IHEB	
N#Cc1cccc(Cc2cnc(NC(=O)C3=NN(Cc4ccccc4)C(=O)CC3)s2)c1	40133320	JEKUXRYNYHLTMP-UHFFFAOYSA-N	429.505	3.723	30	40	IHEB	
Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@@H]43)CC2)cc1C	59415286	SIYYOCXGINPJHS-PGWRCXFVSA-N	438.612	3.952	30	40	IHEB	biogenic
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101309935	QBYQUIDVRSIYTO-LEZRNDCRSA-N	448.997	3.801	30	40	IHEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(C)cc3Br)C(=O)NC2=S)cc1	408755753	MTHWEGJUACZKDV-MNUWJXFPSA-N	430.327	3.832	30	40	IHEB	
COc1ccc(N2C(=O)[C@@H]3CS[C@H](c4ccc(C#CC(C)(C)O)cc4)N3C2=S)cc1	1101477	NNDGCNZDUUTIKS-PZJWPPBQSA-N	438.574	3.565	30	40	IHEB	
COc1cc(/C=C/C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCC#N	9540322	JUEIPXPNPLKWDW-CSKARUKUSA-N	448.519	3.635	30	40	IHEB	
COc1cc(NC(=O)C[C@H]2S/C(=N\C3CCCCC3)NC2=O)c(OC)cc1Cl	13402462	WSHBWKWKVIVFCB-MRXNPFEDSA-N	425.938	3.606	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)cc1	17247059	DJIIFKQACAAESZ-OAQYLSRUSA-N	425.481	3.652	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccnc3)ccc2O1	28628005	GGCCALMOMZYBBA-IVZQSRNASA-N	427.460	3.579	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102805459	DIQXLDUUXWGCHI-NHFXJNLRSA-N	449.419	3.835	30	40	IHEB	
CC(=O)O[C@@]1(C(C)=O)C[C@@H](O)[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@]21C	306146431	HRANPRDGABOKNQ-VPCQYCHASA-N	432.944	3.578	30	40	IHEB	
N#CCOc1ccccc1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	409041599	KCEYPIURYISGOY-FPNIIXKHSA-N	433.467	3.815	30	40	IHEB	
CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(C#N)cc3)o2)C1=O	409237256	JBIXEYLPIZJFBW-QGOAFFKASA-N	427.416	3.883	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccc(F)cc1	6445180	ZNPOPZGYXXFWDN-NRFANRHFSA-N	432.407	3.728	30	40	IHEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc3nonc3nc2Nc2ccc(F)cc2)ccc1Cl	8386740	ZBOHYBVHHWFCGH-DNTJNYDQSA-N	428.771	3.903	30	40	IHEB	
O=C(N[C@@]1(C(F)(F)F)N=C(O)N(c2ccc(F)cc2)C1=O)c1cccc(C(F)(F)F)c1	9216112	HFOWNLMBBMGYJU-MRXNPFEDSA-N	449.282	3.794	30	40	IHEB	
C[C@@H](NC(=O)C[S@@](=O)Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1F	12912148	DCIYGQHFOXILGL-GJYRWCTHSA-N	427.341	3.786	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(OC)cc1	20149642	MFOJQPGEOSBSJJ-LJQANCHMSA-N	443.569	3.689	30	40	IHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20192413	FTGIDVOQTWCKSO-QFIPXVFZSA-N	438.524	3.624	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35311831	NZTMLRCWZCMMOK-UHFFFAOYSA-N	435.461	3.743	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccncc1	103880109	QXJDVAMECRCRSW-MOBKVPTQSA-N	438.524	3.883	30	40	IHEB	
C=CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)c(Br)c1	224881269	BCWFZMZOUGVNMK-UHFFFAOYSA-N	426.288	3.568	30	40	IHEB	
CCN1C(=O)/C(=C\c2ccccc2OCC(=O)OC)S/C1=N/c1ccc(OC)cc1	409223426	FRVTWCHIUQSZSK-PIJRJAKLSA-N	426.494	3.871	30	40	IHEB	
CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)ccc1OC)C1=C(CCCC1=O)N2	6143643	CGWKALHZGXSYNQ-KRWDZBQOSA-N	427.526	3.854	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl)c1ccccc1	8438685	CFQMKTGZVPSIPQ-GOSISDBHSA-N	436.291	3.581	30	40	IHEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CNC3CCN(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2	8790389	JVWNUKZYBNZUFV-XXCXBFEJSA-N	438.612	3.768	30	40	IHEB	
C=CCNc1nc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)cs1	13096488	SUXUCUKZPZVYIA-UHFFFAOYSA-N	434.367	3.984	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)s1	16008462	VZZPARYTZSZVHZ-UHFFFAOYSA-N	438.600	3.552	30	40	IHEB	
Cc1ccc(-n2[nH]c(C)c(N/N=C3\C=CC=C(c4cccc(C(=O)O)c4)C3=O)c2=O)cc1C	30690955	TYEXNVNUZXJNBN-YYADALCUSA-N	442.475	3.779	30	40	IHEB	in-vitro
C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1nc(C)cs1	108899558	GHMYHHLDXDZXLB-UHFFFAOYSA-N	445.570	3.856	30	40	IHEB	
CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218670081	SNHRSQWILNUXIV-TXTKFYIRSA-N	429.538	3.651	30	40	IHEB	
CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218670392	OXMDFFYZRRIECO-PQNGQFLHSA-N	443.565	3.960	30	40	IHEB	
C=CCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1	1441715	ZWGUEVQMSDOXNF-SFHVURJKSA-N	429.929	3.866	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc12	3292786	QSFVQUJITUUFDB-UHFFFAOYSA-N	443.891	3.754	30	40	IHEB	
Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(O)cc1	9058498	VQUFFUARVMDENO-UHFFFAOYSA-N	425.539	3.730	30	40	IHEB	
Cc1cc(C)n2c(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)nnc2n1	9254687	VOKQUEQJLDYOGI-UHFFFAOYSA-N	445.552	3.810	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cccc(OC)c1	13803687	MALPNFXDUGUUDQ-UHFFFAOYSA-N	438.509	3.657	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)ccc1OC	16956560	APHXCOPRBSLDET-OAQYLSRUSA-N	425.481	3.627	30	40	IHEB	
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O	19015560	KYRYBUSHWVKFHA-XUZZJYLKSA-N	436.527	3.687	30	40	IHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3cccnc3)c([N+](=O)[O-])c2)cc1	24035006	IPDIQIJNSKHYGE-HYARGMPZSA-N	441.469	3.635	30	40	IHEB	
N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21	33788935	JREPAFSIEMZBJQ-UHFFFAOYSA-N	443.484	3.852	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1	36037490	NAENSSYXXUOWNC-XWIAVFTESA-N	443.546	3.743	30	40	IHEB	
N#CCOc1ccc(NC(=O)C(=O)N[C@@H](Cc2cccc(F)c2)c2cccc(F)c2)cc1	64297498	OMBUSIFKQWPWEB-QFIPXVFZSA-N	435.430	3.906	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	95116741	SELZBMCSCFSOGW-NRFANRHFSA-N	445.431	3.777	30	40	IHEB	
O=S(=O)(/N=C(O)/C=C/c1cc(Br)ccc1F)c1ccc2c(c1)OCCO2	95350665	NGDLVIWZNNWDGS-LZCJLJQNSA-N	442.262	3.718	30	40	IHEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCOC)ccc1O	102930547	JQFSEEBTUFVFMP-JBCNATCCSA-N	425.481	3.558	30	40	IHEB	
COC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1OC	409403064	KNSKLSZJBBAFHC-UHFFFAOYSA-N	443.459	3.506	30	40	IHEB	
CC(=O)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409406046	PSNWVGKCVYVWCV-UHFFFAOYSA-N	428.404	3.779	30	40	IHEB	
COC(=O)[C@@H](C)Oc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531384927	NXYMGMMRKVVDSC-MOROIOLQSA-N	427.460	3.886	30	40	IHEB	
CN(C)/C=C1/S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(C2CCCCC2)C1=O	1248013	PSLQEVQSCQLENB-UIJPVKIYSA-N	427.979	3.696	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1	1461137	YDPREGGQZUTJRB-AFAMQEBYSA-N	441.524	3.650	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)cc1	4763799	UIDDXYTVTPXDPS-QHLBDZCJSA-N	431.916	3.905	30	40	IHEB	
Cc1c(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4cc3n2C(C)C)cccc1[N+](=O)[O-]	9185585	JEZVCSLLRHDDMS-XTCLZLMSSA-N	441.447	3.665	30	40	IHEB	
COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(C#CC(C)(C)O)s1)[N+](C)(C)CC3)OCO2	12296284	XDSDRDVIRKOXJD-QGZVFWFLSA-N	442.557	3.554	30	40	IHEB	biogenic
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)cc1	17247054	DJIIFKQACAAESZ-NRFANRHFSA-N	425.481	3.652	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1	20229972	PPZJLXZYCRORPL-FQEVSTJZSA-N	426.538	3.843	30	40	IHEB	
N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)COc2ccccc2F)CC1	21799851	FCKBWPBQEBFVFR-BQYQJAHWSA-N	438.484	3.645	30	40	IHEB	
CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCOCC3)C2=O)c2cc(OC)ccc21	28182806	RTFJOYSWAPNHLV-FMCGGJTJSA-N	434.492	3.824	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccccc2OC)[C@H](Cc2cccc(-c3ccncc3)c2)C1=O	72351708	SWJDTWIHNZIAHG-XMMPIXPASA-N	441.531	3.839	30	40	IHEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102804641	RWNIKUIKNBHXKZ-HOGKFDNTSA-N	446.434	3.614	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccnc2)cc1	102889264	UTIAUMADGTXELR-HOGKFDNTSA-N	437.540	3.634	30	40	IHEB	
CN1C(=O)/C(=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)O)cc1	409054561	BVYVYKHDEQVLEK-OUYOUGTCSA-N	426.454	3.593	30	40	IHEB	
O=S(=O)(Oc1c(Br)cc(/C=N/O)cc1Br)c1ccccc1	409066278	BKMYLTXRVAORPP-LZYBPNLTSA-N	435.093	3.787	30	40	IHEB	
CCCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(OC)c3O)cc2)CC1	4121234	SUHZPAQWHXNFSH-HZHRSRAPSA-N	426.473	3.508	30	40	IHEB	
O=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	8398144	SNQFCAIYQKIZND-ATJXCDBQSA-N	430.380	3.722	30	40	IHEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccc(F)cc1)c1ccccc1F	12874173	NQCFQOYUKYVXCQ-IBGZPJMESA-N	428.464	3.502	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1	13568668	ITYMFLYXARBMID-QAPCUYQASA-N	437.492	3.725	30	40	IHEB	
CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3cccc(OC)c3)C(=O)N2CC)cc1	13843783	GPFKYFPBXMPXOS-IECUCWQJSA-N	430.551	3.939	30	40	IHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(OCc2ccccc2)cc1	35388237	YVJSJQSPUAEEFU-UHFFFAOYSA-N	449.532	3.989	30	40	IHEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(C(C)C)cc1	102402534	JASNSZBHCLGNMM-HOGKFDNTSA-N	447.539	3.858	30	40	IHEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOC)ccc1O	102528700	HHWQQLCFRWSXAM-WOOAAIBNSA-N	431.872	3.512	30	40	IHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102883621	BWPBBGBQRSHPKH-JBCNATCCSA-N	434.448	3.935	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OC)c(O)c2)C1=O	409008252	XHHHPUIDVKIQKX-PDGQHHTCSA-N	439.489	3.571	30	40	IHEB	
C#CCOc1c(Br)cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1OC	409085866	OTJWJGYNUWBZIT-WJDWOHSUSA-N	433.302	3.695	30	40	IHEB	
COc1ccc(NS(=O)(=O)c2cc(/N=C/c3cc(OC)ccc3O)ccc2OC)cc1	9546302	RTWJAQIRNSKSCX-OEAKJJBVSA-N	442.493	3.969	30	40	IHEB	
N#Cc1ccc(-c2csc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)n2)cc1	10186965	DIARFYGYBOMTNY-INIZCTEOSA-N	444.563	3.535	30	40	IHEB	
Cn1cc(S(=O)(=O)Nc2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)cc1C(=O)O	12885574	AEEKTVYGZHNVQU-QGZVFWFLSA-N	429.885	3.833	30	40	IHEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)s1	225720380	WWDQCWSMIBSQEQ-UHFFFAOYSA-N	428.586	3.574	30	40	IHEB	
C=CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccccc1	3448037	VDOXPRHKVBIBON-UHFFFAOYSA-N	439.522	3.728	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1	6196413	ILDJOVIXHQQKJO-NRFANRHFSA-N	425.481	3.627	30	40	IHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCc3ccc(NC(C)=O)cc3)c(=O)oc2c1	9183961	GXDNMFMPZQACOF-UHFFFAOYSA-N	434.492	3.874	30	40	IHEB	
C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1O	9934444	NSFZBVJQXXHNQI-WJDWOHSUSA-N	443.322	3.715	30	40	IHEB	
N#Cc1ccc(NC(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc1	10289791	LBPDDIHOAYJSQD-UHFFFAOYSA-N	446.580	3.915	30	40	IHEB	
CCO/C=N/n1c2nc3ccccc3nc2c2c(=O)n(Cc3ccccc3Cl)cnc21	11691958	GETYBTIFBHWCCH-DHRITJCHSA-N	432.871	3.824	30	40	IHEB	
C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccs4)n3N)c2C#N)C1	13120807	UIUJPQSCLJDSEQ-JTQLQIEISA-N	430.584	3.509	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)[C@H]1c1cccc(OC)c1	20218878	MDVJESKDAWATER-MDRMPYQZSA-N	438.524	3.998	30	40	IHEB	
C[C@H](NC(=O)CO/N=C(\N)c1cccc(Cn2cnc3ccccc32)c1)c1ccc(F)cc1	58151973	QOULGUCRAZIFEO-KRWDZBQOSA-N	445.498	3.738	30	40	IHEB	
CSc1nc(N2CCN(CCOc3ccccc3)CC2)c2c(c1C#N)CC(C)(C)OC2	95478574	CDBWMQVBEITPHA-UHFFFAOYSA-N	438.597	3.727	30	40	IHEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)s1	225686481	SZVNHWRETDVPNE-UHFFFAOYSA-N	446.579	3.650	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	408728539	OHPFMPSXCRLEPV-ZQFKLAOWSA-N	438.439	3.653	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1	662243	JDPCIBBAUGXNEA-JHGXHUTESA-N	429.473	3.593	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cccc(F)c1	9289910	RHEOIOYXIHQPGY-UHFFFAOYSA-N	425.489	3.959	30	40	IHEB	
CN(Cc1ccc2ccccc2c1)C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	16066717	FYNOXGWINFRIIV-UHFFFAOYSA-N	447.560	3.771	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C)c(C)c2)cc1OC	18198953	SCMSUHXYTJEOIW-GAJHUEQPSA-N	445.523	3.910	30	40	IHEB	
N#Cc1ccsc1NC(=O)CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C1CC1	29697765	ZNXJWMDTBXTGJP-UHFFFAOYSA-N	436.459	3.515	30	40	IHEB	
CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)NCc1ncccc1C	101433760	PWSQVUIFMLKCHX-HXUWFJFHSA-N	432.609	3.677	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)c(OC)c1	102743826	GVYFYOUYDMGVDW-HOGKFDNTSA-N	448.450	3.860	30	40	IHEB	
COc1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c([N+](=O)[O-])c1	102960795	AVAVXVMDNBMVNT-GFCCVEGCSA-N	442.190	3.737	30	40	IHEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218667649	SUOWQHKOZZZXFF-LVCYWYKZSA-N	435.929	3.742	30	40	IHEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OCC	408901347	XKDVIOLZYKVUQF-HKWRFOASSA-N	448.475	3.553	30	40	IHEB	
COC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC	409211839	OUELOUOHGGSQJT-CFDPHTCUSA-N	440.949	3.990	30	40	IHEB	
C#CCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccccc2)cc1OCC	409377539	IDFVCGILFSZKMS-XKZIYDEJSA-N	431.286	3.849	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccccc1	1423007	PHJIJJYJMRWNHP-YSSFQJQWSA-N	437.517	3.682	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	6406250	XXGPIXXKABLHOD-AVRDEDQJSA-N	437.492	3.770	30	40	IHEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccco2)nc1C	8779351	GWQIPNFIHJZACH-OAHLLOKOSA-N	442.449	3.906	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1	8903918	POCMJFXEIIEEAA-LFVOPCPISA-N	443.569	3.532	30	40	IHEB	
CCCCn1/c(=N/C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222378	MPTSMCDJLGMJJS-SGWCAAJKSA-N	429.455	3.510	30	40	IHEB	
COC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccc(C)cc4)n12)CC(C)(C)OC3	9487702	ZWMAAHWZFAQHIP-UHFFFAOYSA-N	437.525	3.769	30	40	IHEB	
CCOC(=O)/C(=C\c1ccc(C#N)cc1)C1=Nn2c(nnc2-c2ccc(OC)cc2)SC1	9492264	VVWGFDQBFIIARP-UNOMPAQXSA-N	445.504	3.782	30	40	IHEB	
C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1cccc(C(F)(F)F)c1	12528953	RXYVVTMEWWULDC-BLNHWUQSSA-N	432.427	3.979	30	40	IHEB	
CCCCn1/c(=N/C(=O)c2ccc(C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	13029457	GGTIKVPXSLVGDZ-XAYXJRQQSA-N	425.492	3.679	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(F)cc3)S2)cc1	13424116	IVMXBQKNKVJUHD-UEAMBXKFSA-N	443.500	3.983	30	40	IHEB	
COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)ccc1OCC#N	16767768	YABRVLNQTVSKHJ-GBVBUYCNSA-N	432.835	3.974	30	40	IHEB	
Nc1nc2n(n1)[C@H](c1ccccc1Br)C1=C(C[C@H](c3ccco3)CC1=O)N2	18200870	ZOVGSZSDIRLJAV-DYZYQPBXSA-N	426.274	3.632	30	40	IHEB	
CC(=O)Nc1ccc(-c2csc(NC(=O)C3CCN(c4ccc(C#N)cn4)CC3)n2)cc1	25282195	UZUMMVOIWUCLLO-UHFFFAOYSA-N	446.536	3.890	30	40	IHEB	
C=C(C)CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1	31817386	UJBHMEZMEGQNMI-HSZRJFAPSA-N	432.524	3.740	30	40	IHEB	
N#Cc1cc2c(nc1SCC(=O)NCc1ccccc1)CCN(Cc1ccccc1)C2	33317860	YSCXLKUAVHHAGE-UHFFFAOYSA-N	428.561	3.920	30	40	IHEB	
CCN(C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C#N)c(Cl)c1	89969435	QCFXHRXJECFZGK-UHFFFAOYSA-N	426.325	3.539	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1Cl	409081508	PRXSDKOIOCFNQW-VBKFSLOCSA-N	433.913	3.700	30	40	IHEB	
Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1S(=O)(=O)N1CCCCC1	837480	GHPUIBUXKSWAKS-UHFFFAOYSA-N	429.567	3.844	30	40	IHEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cccc(Cl)c1Cl	2149220	HIQWRICCCFROSH-KXDWNBDISA-N	427.291	3.604	30	40	IHEB	biogenic
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1	3363165	UTBNEIYQKOSYRY-OAQYLSRUSA-N	444.944	3.838	30	40	IHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(CC)CC)cc1	6783461	KBOAIVBXBXINOK-JBCNATCCSA-N	426.513	3.832	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	9187531	DBLBXGQHUZWWIB-NCCQTLTRSA-N	448.997	3.570	30	40	IHEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9236064	NSHLGMOXPUMOHT-JBCNATCCSA-N	426.488	3.596	30	40	IHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC	9348501	AKJIVSSJUGOYCG-LJQANCHMSA-N	444.447	3.933	30	40	IHEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1OC	9592085	GZHDHSQBAIYPFR-JOCHJYFZSA-N	435.476	3.866	30	40	IHEB	
Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1	10232983	VOWOGOHUOANROL-WSFCMVBOSA-N	448.914	3.611	30	40	IHEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1	13692623	VMOBSXBXDROQMI-NRFANRHFSA-N	435.455	3.699	30	40	IHEB	
N#Cc1c(NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn23)sc2c1CCCC2	36618992	NEVUXTBVOFBFII-UHFFFAOYSA-N	445.464	3.764	30	40	IHEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(I)c1OC	408912657	RLHCXBPFOXFFDF-MFOYZWKCSA-N	427.198	3.663	30	40	IHEB	
C=CCNC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(C)cc1	409004340	BXZXLPPRCHUUAH-UHFFFAOYSA-N	427.353	3.795	30	40	IHEB	
Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(C(=O)O)cc3)c(C#N)c2=O)cc1Cl	409196326	TUTIWVREOKDXIJ-UITAMQMPSA-N	435.823	3.633	30	40	IHEB	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2cnn(C)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1088169	FVBRIGWUNAIOLS-UUOWRZLLSA-N	439.519	3.815	30	40	IHEB	
Cc1c(/C=C2\SC(=S)N(CCC(C)C)C2=O)c(N2CCCCC2)n(C)c(=O)c1C#N	2253165	ATINWBYLSNITBE-PDGQHHTCSA-N	444.626	3.803	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccs2)cc1	8817455	LQKMOLBBIOPLAP-YDJIHCHBSA-N	428.554	3.910	30	40	IHEB	
C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc(C#N)c1	9635324	IWMHYZQMMAMSHQ-OAHLLOKOSA-N	438.484	3.937	30	40	IHEB	
CN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1	10099403	CEGYGQWPHHYNDN-UHFFFAOYSA-N	438.534	3.717	30	40	IHEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1	13690146	ULFHMNQIGGNCQR-HXUWFJFHSA-N	435.867	3.917	30	40	IHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2Cl)CC1=O	16903603	QBGCWXKGTMHXJJ-IRXDYDNUSA-N	425.916	3.632	30	40	IHEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1	24610060	KITSPDNVNPUFED-UHFFFAOYSA-N	432.517	3.571	30	40	IHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O	102857349	KIKPCDZEPHDSJC-DRIIDJKOSA-N	443.883	3.655	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1	169704120	OKVQXVAYKDDNCZ-JGAQIPAXSA-N	429.488	3.780	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OC	409052023	HSYMXUNMPSLOHP-ZHZULCJRSA-N	427.453	3.962	30	40	IHEB	
CCN1C(=O)/C(=C\c2cccc(OCC(=O)OC)c2)S/C1=N\c1ccc(C(=O)O)cc1	409059081	OWFDRKCOLZFAAQ-PUGVQKEDSA-N	440.477	3.561	30	40	IHEB	
Cc1c(/C=N/Nc2ccc(C(=O)OC(C)C)cc2)c(=O)n2c([nH]c3ccccc32)c1C#N	1505840557	UETMQRLIZBSCJI-LGJNPRDNSA-N	427.464	3.972	30	40	IHEB	
C=CCOc1ccc(C(=O)N2CCC3(CC2)CC(=O)N(Cc2csc(C)n2)C3)cc1	2055796050	POHIHTOKVJWIKL-UHFFFAOYSA-N	425.554	3.671	30	40	IHEB	
O=C(O)c1cc(-c2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)o2)ccc1Cl	9236019	AMHYHDCHQSQESS-VROXFSQNSA-N	445.838	3.510	30	40	IHEB	
Cc1cccc(/C(O)=N/Cc2nnc(S[C@@H](C)/C(O)=N/c3nnc(C)s3)n2C)c1	9290095	BOZKRKKCGRTYQG-NSHDSACASA-N	431.547	3.557	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2ccc3c(c2)OCCO3)cc1	12390306	CUHMFPRHYAFOJY-IVZQSRNASA-N	446.463	3.829	30	40	IHEB	
O[C@H](CON=C1c2ccccc2-c2ccccc21)CN1CCN(Cc2ccccc2)CC1	19891811	BBNPWWIZHQZVIY-QFIPXVFZSA-N	427.548	3.615	30	40	IHEB	
CCOC(=O)COc1c(Cl)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1Br	59104982	PSUQHONSWWYEBB-CPLCJUBRSA-N	447.738	3.576	30	40	IHEB	
C[C@@H]1CC[C@H]2[C@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	61997587	ONGHYEJNIVIJGS-MVYMRUIUSA-N	445.003	3.987	30	40	IHEB	biogenic
N#Cc1ccc(CN2CCCN(CCC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1	69948048	NASNEJZRPFACRR-UHFFFAOYSA-N	447.608	3.907	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(F)cc2)cc1	102805123	YUKGKCXZWSEEKS-HVESIFNPSA-N	425.441	3.621	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1	409329871	IBXTVCGTYRHJLK-UHFFFAOYSA-N	449.580	3.996	30	40	IHEB	
CCOc1ccccc1/N=C\c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409382166	LSBGQGQBIQUALB-UCQKPKSFSA-N	447.329	3.836	30	40	IHEB	
COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccccc1[N+](=O)[O-]	2792445	YTLNGLBDDGJJLJ-ZVBGSRNCSA-N	435.412	3.882	30	40	IHEB	
N#Cc1c(N)nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C#N)c1-c1cccs1	20506454	QPJIGGSFSSAZEP-UHFFFAOYSA-N	436.478	3.775	30	40	IHEB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)n2CC)c(C#N)c1C	39973710	WVKDCKLKXAXABB-UHFFFAOYSA-N	445.526	3.707	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)c1	95483371	AMWSSRPPFQKLOU-QFIPXVFZSA-N	431.492	3.869	30	40	IHEB	
N/C(=N\OC(=O)c1ccc(I)cc1)c1cccc(Br)c1	12655349	IVOSESLTJOHDQP-UHFFFAOYSA-N	445.054	3.531	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)o1	13729451	MLDKLXUDRXHQAL-QGZVFWFLSA-N	426.498	3.526	30	40	IHEB	
C=C(C)CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)c4ccccc4)ccc23)CC1	31818897	DRXKLHPMDRVYDH-HSZRJFAPSA-N	432.524	3.740	30	40	IHEB	
O=C1C(=O)N(c2nncs2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccccc1	101100245	KHPPQPHKGTUQOD-DPEHCCBOSA-N	442.294	3.927	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)c1	102861261	LHHOHJOTDXAADF-JBCNATCCSA-N	435.455	3.543	30	40	IHEB	
N#CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)c2ccccc2)=NC1=O	409124546	KWKLQSCOZWBYBW-WJDWOHSUSA-N	442.294	3.752	30	40	IHEB	
Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)c1	4301981	NCBLYQXJQPMSAE-CBGDNZLLSA-N	436.537	3.590	30	40	IHEB	
CC[C@@H](CO)n1c(SCc2ccc(C#N)cc2)nc2cc(OC)c(OC)cc2c1=O	9169917	LDXVEMNNPXDWOF-INIZCTEOSA-N	425.510	3.521	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc2c(c1)OCO2	9290074	AFKVEPJOWTVOQF-UHFFFAOYSA-N	436.493	3.793	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl)c1cccs1	9424084	FRNVARJLBZXDTF-INIZCTEOSA-N	442.320	3.642	30	40	IHEB	
C=CCn1c(=S)[nH]c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)ccc2c1=O	12607396	QTTBQZBOLAXCCT-UHFFFAOYSA-N	427.482	3.523	30	40	IHEB	
CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	12764234	CYDMDBHDJIMTGZ-UHFFFAOYSA-N	446.338	3.574	30	40	IHEB	
COc1ccccc1CON/C=N\C(=O)c1c(OC)ccnc1Oc1ccc(F)cc1	13858374	FGTRBJPSFWZQDI-UHFFFAOYSA-N	425.416	3.920	30	40	IHEB	
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20219453	GZDFHLBITJUOEG-NRFANRHFSA-N	426.488	3.753	30	40	IHEB	
CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCOCC3)nc(N)c1[C@@H]2/C=C/c1ccccc1	20635620	FGXIREBSJNIVMB-KBOKABMXSA-N	431.540	3.761	30	40	IHEB	
O=C1CN(Cc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)N1/N=C/c1cccc([N+](=O)[O-])c1	36076711	IXBCGGJPMFSLCA-NHMXVPMISA-N	445.435	3.880	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1	102517959	WFUZIACCNGJXOT-HOGKFDNTSA-N	440.515	3.988	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nnc(SC)s2)c1	102593286	MLVYLJYNNZJGEJ-IDTYTIONSA-N	443.506	3.796	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Cl)ccc2O)C1=O	409052572	KLUVQCMTGCYXJS-WJDWOHSUSA-N	429.881	3.907	30	40	IHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OC(C)C	409345616	MJSDSXSAUIXBMI-UHFFFAOYSA-N	446.301	3.933	30	40	IHEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2cccc(F)c2)c1	409405626	IELRPOMIMMFRSK-BSWISCRUSA-N	433.483	3.612	30	40	IHEB	
C#C[C@@H](NC(=O)[C@@H](NC(C)=O)c1cccc(Br)c1)c1ccc(Cl)cc1F	1597003448	SUXCLCQJXGNUTB-MSOLQXFVSA-N	437.696	3.910	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	6239597	IDLDXFHGPSVKFD-QFIPXVFZSA-N	447.491	3.569	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1	6445601	GWGFYCKGKCYBOU-MRXNPFEDSA-N	436.689	3.673	30	40	IHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1ccc(Cl)cc1	9174737	NGCRBTUVLIGGAZ-LFVOPCPISA-N	446.956	3.546	30	40	IHEB	
CCCCCn1/c(=N/C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3ccccc3nc21	9222934	KQJWKSBBPIFBQB-XAYXJRQQSA-N	425.492	3.761	30	40	IHEB	
COc1ccccc1C(=O)NC(=Nc1nc2ccccc2o1)NC(=O)c1ccccc1OC	9271815	NVUSUAPXKVMTSH-UHFFFAOYSA-N	444.447	3.693	30	40	IHEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556955	OVZPCCQMIXVBFR-SANMLTNESA-N	448.519	3.521	30	40	IHEB	
CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3ccc(OC)cc3)C(=O)N2CC)cc1	13843767	STJZBMRFGQEPLG-IECUCWQJSA-N	430.551	3.939	30	40	IHEB	
C=CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2cccc(C)c21	32070746	FJCGHNDTIBKCMB-XMMPIXPASA-N	441.516	3.951	30	40	IHEB	
N#C[C@@H](C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1	34884260	ZPFNPYYJWKABFE-DOTOQJQBSA-N	445.953	3.979	30	40	IHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C3/C[C@@H]4CC=C[C@H]34)c([N+](=O)[O-])c2)cc1	35404876	YAALJAKYHXVUNJ-LQEZZVNLSA-N	428.470	3.768	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102514642	IYLRGEJIENTFSE-NHFXJNLRSA-N	431.404	3.625	30	40	IHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102882523	FRBPRIQSTKKXLB-JBCNATCCSA-N	435.480	3.777	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)NC(CC)CC)cc1)S(=O)(=O)c1ccc(OC)cc1	224485224	IETFWHRMNQYFJY-UHFFFAOYSA-N	430.570	3.991	30	40	IHEB	
CN1C(=O)/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C(=O)NC1=S	408915821	ZPHMGUXUMIZOIA-UDWIEESQSA-N	427.485	3.547	30	40	IHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1C#N	409404306	KKGIWZGYXYLYBM-BYIOMEFUSA-N	441.487	3.677	30	40	IHEB	
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1ccncc1	9097021	PNPBLEDSINLCIY-CIAFOILYSA-N	431.861	3.890	30	40	IHEB	
O=C(/C=C/c1cccc(Br)c1)c1ccc(OCC(=O)N2CCOCC2)cc1	12749667	QSWSGKHQWQVWAK-RUDMXATFSA-N	430.298	3.583	30	40	IHEB	
CCOCCC/N=C(\S)N1CCCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1	13598937	GSGIICSDZMTKER-UHFFFAOYSA-N	425.602	3.948	30	40	IHEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	32504272	GQGMMKAPLMMHPJ-YTCPRFGJSA-N	430.551	3.880	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccsc2C(=O)OC)nc2cc(Cl)ccc2c1=O	32857642	ANIWUFHOMOKKEG-UHFFFAOYSA-N	449.941	3.815	30	40	IHEB	
CCCCCn1/c(=N\C(=O)c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101107853	LEAKXRVJKLWWGI-SLMZUGIISA-N	425.492	3.761	30	40	IHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1	102644026	APGWUQLVRKYAGT-JXQDGVRSSA-N	427.884	3.949	30	40	IHEB	
CC(=O)NCCCC(=O)N1CC2(CCOCC2)c2cc(-c3ccc(F)c(C#N)c3)ccc21	585105768	KBIWUQQCJZPSFF-UHFFFAOYSA-N	435.499	3.675	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	9488653	NRUZOIJKHKPOIX-NCUQJHPUSA-N	448.997	3.964	30	40	IHEB	
CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1	10220681	SKNZLPVIGAJSQO-UHFFFAOYSA-N	441.534	3.774	30	40	IHEB	
O=C1[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2cccnc2)N1Cc1ccco1	12195172	VUOJDCNYMSEPHU-LXYRJJAWSA-N	435.465	3.660	30	40	IHEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3)oc12	20219817	LBGVZAGWGQJRFC-OAQYLSRUSA-N	434.492	3.971	30	40	IHEB	
Cc1cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c2ccccc2n1	31118788	YZGHKCSRCIIPHY-UHFFFAOYSA-N	428.471	3.685	30	40	IHEB	
Cc1ccc(S(=O)(=O)O[C@@H](C)CC[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1	100239627	SNJPXWHJRLGQKM-HDICACEKSA-N	426.556	3.971	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCOC)cc1	102495257	FMFIOLKJIIUFEV-MOBKVPTQSA-N	439.508	3.861	30	40	IHEB	
N#Cc1ccccc1NC(=O)C(=O)[C@@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21	102915916	ZIIWEVVIUDNLCQ-NFBKMPQASA-N	442.402	3.616	30	40	IHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)s1	102932598	DYHSHCNEQQRDRU-GROYHEBESA-N	433.961	3.787	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C	107626249	YXRPXFHXPFXABE-VQIMIIECSA-N	430.574	3.839	30	40	IHEB	
COc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1	224438909	ZZMOZGRRFPXWBP-UHFFFAOYSA-N	449.532	3.834	30	40	IHEB	
NC(=O)COc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl	409217982	GMMHDORTZYGXOC-UHFFFAOYSA-N	435.307	3.559	30	40	IHEB	
O=C(COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1)Nc1ccc(Cl)cc1	409353254	ZNXWRVHPPZXWMV-UHFFFAOYSA-N	448.866	3.655	30	40	IHEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccc5oc(=O)ccc5c4)CC3=O)n2)cc1	9422531	GYNWOWCQXPBZNR-UHFFFAOYSA-N	431.473	3.642	30	40	IHEB	
CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)c1	11408365	KBAODTABKNKHCT-UHFFFAOYSA-N	430.464	3.720	30	40	IHEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCC	19633373	ODPYQJBPLLIFDE-UDWIEESQSA-N	441.347	3.867	30	40	IHEB	
N#Cc1ccc(CSc2nnc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)s2)cc1	23078613	FAAAFIJCMDANCA-UHFFFAOYSA-N	448.533	3.510	30	40	IHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F)c1ccccc1	32505015	QKMXPJDTDPHRLE-CCPSXUOJSA-N	440.468	3.621	30	40	IHEB	
CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2	33470299	YBBVGJYJAJCVJO-XDHOZWIPSA-N	437.521	3.548	30	40	IHEB	
CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)C#Cc1ccccc1	72233859	VUSUAOMHUHRQGO-JOCHJYFZSA-N	448.519	3.865	30	40	IHEB	
CCCCn1/c(=N\C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102744592	AIEFZCFEGGBAQL-FAJYDZGRSA-N	439.519	3.987	30	40	IHEB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1	222582598	LNDPUJGFISMOED-UHFFFAOYSA-N	447.944	3.650	30	40	IHEB	
C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(NC(C)=O)cc1	224901323	IFFXBWFLZGFHAG-UHFFFAOYSA-N	427.295	3.928	30	40	IHEB	
Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)S2)c(C)c1	409007545	OYPNQTXWRUHYGE-DEDYPNTBSA-N	438.509	3.940	30	40	IHEB	
COc1cc(/C=N/n2c(C)nnc2C)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1	2660975	HKZJGUIFONYCOX-OPEKNORGSA-N	447.417	3.822	30	40	IHEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1	3311049	JMWPGNGOCWDSHW-OAQYLSRUSA-N	443.551	3.985	30	40	IHEB	
COc1ccccc1[C@@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1Cc1cccnc1	13730758	KMUFUHQYBQTQQO-LJQANCHMSA-N	435.505	3.942	30	40	IHEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3F)oc12	20219181	NVXNMYYQKFHMET-HXUWFJFHSA-N	438.455	3.720	30	40	IHEB	
COc1ccccc1[C@H]1C(C(=O)c2cc(C)c(C)cc2O)=C(O)C(=O)N1CCCN(C)C	20309994	UCAPSZZYEOFNQK-QFIPXVFZSA-N	438.524	3.548	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)Nc2ccccc2)c(OCC)c1	33694792	FYOUVXJGUVCUCU-FSJBWODESA-N	434.949	3.574	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1F	33740895	KXIMFQRHPJRYHP-OAHLLOKOSA-N	439.516	3.825	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102805462	DIQXLDUUXWGCHI-YDJIHCHBSA-N	449.419	3.835	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102878924	TYALCQSCPYLKAP-HOGKFDNTSA-N	446.459	3.734	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(OC)c1	409282431	GUTGFRPJCSMGGI-UHFFFAOYSA-N	436.693	3.971	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(F)ccc1C	409352721	YHIRATAZTUSJRI-UHFFFAOYSA-N	439.516	3.572	30	40	IHEB	
CCCC[C@H]1C[C@@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	2308886	FKJYQVALTNFPEO-ZBEGNZNMSA-N	434.148	3.580	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	9313221	CCNWCGITTWNQAW-HSZRJFAPSA-N	442.471	3.940	30	40	IHEB	
CC1=NN(c2ccc(C)cc2)C(=N)/C1=N\Nc1cccc(S(=O)(=O)N2CCCCC2)c1	13134703	ZYUILRBVBXSWRA-YMQFGCTESA-N	438.557	3.811	30	40	IHEB	
Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1	32827719	MQFMJTRMPXPZIC-UHFFFAOYSA-N	436.903	3.534	30	40	IHEB	
O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35294215	HALALQKJAMQKFD-UHFFFAOYSA-N	426.420	3.820	30	40	IHEB	
CCOC(=O)c1sc(N/N=C2\C(=O)N(c3ccccc3)N=C2C)c(C(=O)OCC)c1C	102108100	SPIFMLCZIUMZCL-JWGURIENSA-N	442.497	3.601	30	40	IHEB	
C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl	408570125	ZQIJFKGYSLCOSM-DEXHYYOUSA-N	439.899	3.959	30	40	IHEB	
O=C(O)c1ccc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1Cl	408960514	GEBGXJMUAAESTL-WYMPLXKRSA-N	425.872	3.602	30	40	IHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O	409160818	JFMNITHTRWYMMQ-VFHOGBNHSA-N	439.427	3.527	30	40	IHEB	
Cc1cccc(COc2cc(N(C)C)ccc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	409406020	JGUOGFYAOWBXFM-CVKIWWORSA-N	429.520	3.781	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1	9374924	AQOAURITVYSVMY-QHCPKHFHSA-N	444.487	3.885	30	40	IHEB	
N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O	12469410	VKGFICUKVQMRBB-QPEQYQDCSA-N	436.230	3.992	30	40	IHEB	
C[C@@H](NC(=O)C[S@](=O)Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1F	12912159	DCIYGQHFOXILGL-VZZMGYIESA-N	427.341	3.786	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(OC)cc1	16789028	KKTBLKKWCNWBSG-UHFFFAOYSA-N	438.509	3.657	30	40	IHEB	
Cc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)CC2)cc1C	82051407	SIYYOCXGINPJHS-YYDHDOSDSA-N	438.612	3.952	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102690342	JDWYEHXOQPVOND-YDJIHCHBSA-N	428.916	3.722	30	40	IHEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)s1	223089344	MZOQNXPGDMDYRN-OAHLLOKOSA-N	440.616	3.616	30	40	IHEB	
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(CC#N)cc1	226055076	NABRCYJGHRKRFG-UHFFFAOYSA-N	449.532	3.557	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C)cc3Cl)nnc12	3294015	IJJMYRJAVQWVRS-UHFFFAOYSA-N	439.928	3.923	30	40	IHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cnn1-c1ccccc1	4042383	BUWDWAZOXAGGKJ-HSZRJFAPSA-N	444.535	3.711	30	40	IHEB	
CCN1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)cc2)CC1	9934839	RAZZGOOUZIBABT-FYJGNVAPSA-N	433.306	3.955	30	40	IHEB	
C=CCn1c(SCC(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2	9944569	SNMHXADXZBPPJC-ZDUSSCGKSA-N	433.603	3.631	30	40	IHEB	
COc1ccc(C(=O)N[C@@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C(C)C)cc1	24506600	FSNNVXXTCMNBPB-HXUWFJFHSA-N	432.442	3.636	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1Cl	102882516	WXLOEUCTODPBST-LFVOPCPISA-N	432.904	3.705	30	40	IHEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1	106340699	IEEUZSVOEVZJAU-PWRODBHTSA-N	448.450	3.823	30	40	IHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O	409325599	ZUHIWWQGVRTCQP-UHFFFAOYSA-N	445.273	3.998	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC	1477121	JLICEOPSGUJLDU-OAQYLSRUSA-N	434.448	3.860	30	40	IHEB	
COc1cc(OC)cc(C(=O)N[C@@H](C(=O)Nc2sc3c(c2C#N)CCCC3)C(C)C)c1	9217742	MQFQWJCZEALBGE-HXUWFJFHSA-N	441.553	3.909	30	40	IHEB	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc(-c2ccccc2)n1C	12796949	RETMXQHYMUFELC-UHFFFAOYSA-N	438.557	3.539	30	40	IHEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccnc1	13691441	QHEFIXORMMQLKT-INIZCTEOSA-N	442.884	3.686	30	40	IHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccnc3)c2c1	15920350	DMKJPHYSJSHARN-JOCHJYFZSA-N	443.459	3.986	30	40	IHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1	17162086	XEBYRMJMDWGRQK-NRFANRHFSA-N	447.443	3.853	30	40	IHEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1	24608705	NCNJKAYSYYPDSI-UHFFFAOYSA-N	431.945	3.587	30	40	IHEB	
C[C@@H]1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1	95546204	SEURDONILXFGPZ-CQSZACIVSA-N	444.940	3.641	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1	102510409	MBMDUNVKKULJDI-MOBKVPTQSA-N	440.515	3.988	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	222307986	HRXVNXHYKQYBQN-ZICXHBICSA-N	437.839	3.895	30	40	IHEB	
CC(C)CNC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2C#N)C1=O	409209966	HIIQPHLKGJNDAC-NHDPSOOVSA-N	449.532	3.946	30	40	IHEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2Cl)N2NN=NC2=N1	1417467	YEBXMQWDSOWYKJ-INIZCTEOSA-N	430.251	3.902	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	9350434	IKJHDGNOYIHHIF-JOCHJYFZSA-N	438.524	3.711	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3cccs3)ccc2O1	12438533	VXQFKJGCCBCXHX-OWDMVUQNSA-N	425.506	3.829	30	40	IHEB	
C=CCOc1ccc(CN(C)Cc2nc(N)c3c(C)c(C(=O)OCC)sc3n2)cc1	12534448	ZBKOCMXLRGFKFD-UHFFFAOYSA-N	426.542	3.955	30	40	IHEB	
CCc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)cc1	13264673	WNBPKXUSPXMEGJ-KPKJPENVSA-N	427.522	3.630	30	40	IHEB	
COc1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)ccc1OCC#N	14574317	CBBXZIXRHKVQGO-XVNBXDOJSA-N	443.385	3.849	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccn(C)n2)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19290954	KQJGXGBTEFXLEZ-NRFANRHFSA-N	446.526	3.556	30	40	IHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1ccccc1F	20308985	AVFPCUDRISVYNV-IBGZPJMESA-N	432.879	3.715	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)cc1	220674563	LOXAFDRCIXAPRC-NRFANRHFSA-N	432.542	3.833	30	40	IHEB	
C=CCSc1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224329660	GVQCJRZWRCDSTF-UHFFFAOYSA-N	446.594	3.558	30	40	IHEB	
Cc1ccc(-n2c(=C(C#N)C#N)s/c(=C\c3ccc(Cl)cc3Cl)c2=O)c(C)c1	3360805	WHTOKHUARNHECC-UWVJOHFNSA-N	426.328	3.849	30	40	IHEB	
C=CCc1cc2c(cc(OC)c1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	4962576	KBXKWFPUHIAWRB-LJQANCHMSA-N	439.508	3.600	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	9187407	ISLHRHZWFSGYIO-MMCXBBQTSA-N	448.997	3.964	30	40	IHEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(Br)c(Br)c1O	9311360	KIYDIVNWLDVBTB-YAXRCOADSA-N	446.055	3.675	30	40	IHEB	
COc1cc(Br)cc(/C=N/Nc2nnc3c(n2)[nH]c2c(C)cccc23)c1O	12462985	LDRIUTQRGCGMJR-DNTJNYDQSA-N	427.262	3.737	30	40	IHEB	
CN1/C(=C\C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)C(C)(C)c2ccccc21	18023070	ZPCQKVYOXLUUIN-IWIPYMOSSA-N	449.503	3.845	30	40	IHEB	
CCCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	20150213	KRJRSWGOPGNDPS-IBGZPJMESA-N	443.569	3.689	30	40	IHEB	
Cc1ccc(Oc2ccccc2NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)cc1	31297334	YTZJUAYWLPUBQA-UHFFFAOYSA-N	435.505	3.918	30	40	IHEB	
COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)cc(OC)c1OC	40286245	JTGZBVSZTOEQPV-NRFANRHFSA-N	445.479	3.708	30	40	IHEB	
COc1cc(N2CCOCC2)ccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409403659	IUOQPPCGHWOBHP-UHFFFAOYSA-N	440.503	3.791	30	40	IHEB	
CCOC(=O)c1c(NC(=O)CO/N=C/c2cccc([N+](=O)[O-])c2)sc2c1CCCC2	2072635	GHNOJEBKZPAOGF-SRZZPIQSSA-N	431.470	3.701	30	40	IHEB	
C[N+](C)(CC(=O)c1ccc(Br)cc1)C[C@H](O)CNc1ccccc1Cl	3101454	GMXHHYNWHMYQAO-MRXNPFEDSA-N	426.762	3.835	30	40	IHEB	
CCOc1cc(C(=O)OCc2cc(C#N)ccc2F)ccc1OCC(=O)N1CCCCC1	10882364	FLBIIGCDFMCILE-UHFFFAOYSA-N	440.471	3.844	30	40	IHEB	
O=C(CCSc1ccccc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	15887238	UQHLYLXXNUYSKY-UHFFFAOYSA-N	437.974	3.932	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2ccccn2)C1	19015791	CTJKYWPTSUYQIS-MHZLTWQESA-N	440.547	3.911	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cccc3nsnc23)nnc1-c1ccccc1OC	19078131	GKYSEVGZMGSHAT-UHFFFAOYSA-N	438.538	3.875	30	40	IHEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C	20310073	LIYVIZGLGQHEQA-OAQYLSRUSA-N	426.488	3.678	30	40	IHEB	
COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(-c5nccs5)c4ncn3n2)cc1	59727706	AKGVCFBYCCAILY-VROXFSQNSA-N	433.497	3.701	30	40	IHEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1	218667727	SUOWQHKOZZZXFF-WFXMLNOXSA-N	435.929	3.742	30	40	IHEB	
Cc1cc(C)cc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408743741	XUSFUXMXWLJWIG-CTJICSLTSA-N	430.327	3.832	30	40	IHEB	
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2298070	XVVMSUZGZVPJMW-HXUWFJFHSA-N	446.530	3.619	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(F)c1	4767533	SWNBIJGPZMNYEY-WHIIXXIBSA-N	441.499	3.925	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(OC)cc1	9069390	ZEHLYZKIEQSXDX-JBCNATCCSA-N	426.488	3.598	30	40	IHEB	
COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N	9296646	OCBJOVPSBXAJBQ-FYJGNVAPSA-N	425.444	3.607	30	40	IHEB	
C=CCOc1ccc(CN(C)Cc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1	12986605	REOCUFXDGXMMRA-UHFFFAOYSA-N	425.485	3.959	30	40	IHEB	
N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccccc3OCc3ccccc3)S2)CC1	19893014	ZEEAWTVVDOIQRJ-XLNRJJMWSA-N	432.549	3.767	30	40	IHEB	
N#Cc1ccccc1-c1ccc(COC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)cc1	23492514	OOZUUIGMINGQAF-UHFFFAOYSA-N	431.492	3.913	30	40	IHEB	
Cc1cc2nc(SCC(=O)Nc3cccc(C#N)c3)n(-c3ccc(F)cc3)c(=O)c2[nH]1	67237537	OVJBWQADCJTONO-UHFFFAOYSA-N	433.468	3.764	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OCC)c1O	409070964	ZTPCTVOMTPKWED-RVDMUPIBSA-N	426.856	3.839	30	40	IHEB	
C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccncc4)C3=O)c2C)cc1	409391486	IEWSEXASATYRPB-PXLXIMEGSA-N	442.475	3.720	30	40	IHEB	
COC[C@H](C)n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O	3304252	ISPMDCSJMCIXSA-KRWDZBQOSA-N	436.537	3.643	30	40	IHEB	
Cc1ccc(-c2nnn(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)n2)cc1	9909246	NRLNSLFARUTPCY-UHFFFAOYSA-N	425.496	3.626	30	40	IHEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCCC(=O)NC(=O)NC1CCCC1	12765534	FOVIBKJARMWZLS-UHFFFAOYSA-N	443.573	3.602	30	40	IHEB	
CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2N(C(C)=O)C(C)=O	97998522	KSMJTKFGZKUEGL-UHFFFAOYSA-N	448.527	3.604	30	40	IHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)ccc1O	102487964	BFDIHBPPVCXQBU-MRJHHRETSA-N	446.415	3.935	30	40	IHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1	102868105	FACGEVDQAJXUKB-LFVOPCPISA-N	434.473	3.849	30	40	IHEB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccccc2)cc1	226064586	VVOWBCSSLWKIQA-UHFFFAOYSA-N	449.532	3.787	30	40	IHEB	
N#Cc1ccc(CCNC(=O)N[C@@H]2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1	1671064702	BKXKFGXRVIJPNL-HXUWFJFHSA-N	444.457	3.610	30	40	IHEB	
COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1S/C(=N\c2ccc(Cl)cc2)NC1=O	2665156	KYNWHVIOFGFJJD-HNNXBMFYSA-N	434.861	3.505	30	40	IHEB	
COC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1	3368942	UAVQWUCQVDHWOH-XYYIANASSA-N	438.505	3.726	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(O)c(OC)c2)c1	6176907	UCIBDCAZVOJQPT-QFIPXVFZSA-N	446.459	3.583	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccncc1	9008797	ZFCOBYOVLGPZFJ-MOBKVPTQSA-N	433.508	3.981	30	40	IHEB	
C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1	12140167	CQWMOSMLUPJURU-OAQYLSRUSA-N	442.512	3.935	30	40	IHEB	
C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cnn(-c3ccccc3)n2)cc1OC	13039337	RSKVMONTYQFSOZ-OAQYLSRUSA-N	448.523	3.662	30	40	IHEB	
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35307774	XPYWCGYUEDRDJD-UHFFFAOYSA-N	426.325	3.645	30	40	IHEB	
O=C1C[C@H](/C(O)=N/c2nc(-c3ccccn3)n[nH]2)CN1Cc1cccc(C(F)(F)F)c1	40154827	ZIFQHXQSHVDCLY-ZDUSSCGKSA-N	430.390	3.522	30	40	IHEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCOC)ccc1O	102930549	JQFSEEBTUFVFMP-MRJHHRETSA-N	425.481	3.558	30	40	IHEB	
CCN(CC)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1	408741336	LHFJOFPFDYCVSW-XNQWGTPPSA-N	428.945	3.953	30	40	IHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)ccc1OC	1445807	IKEWAUXBYZCGRA-HNNXBMFYSA-N	436.302	3.558	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2F)cc1	1464719	NABKYTSTRNLAOR-QGZVFWFLSA-N	425.441	3.777	30	40	IHEB	
COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1Cn1nc(C)c(Cl)c1C	2793754	WPXGMCJFUVLOLM-QPSGOUHRSA-N	426.880	3.910	30	40	IHEB	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1F	6155958	VCPRVIHAABSKBX-GHTZIAJQSA-N	431.485	3.517	30	40	IHEB	
CCOCCCN1COc2ccc3c(c2C1)O/C(=C\c1cccc(OC)c1OC)C3=O	12442695	UXDKZAZOBSBEGJ-BKUYFWCQSA-N	425.481	3.899	30	40	IHEB	
COc1ccccc1NC(=O)[C@@H]1CC(=O)N/C(=N\N=C(/C)c2ccc(Cl)cc2)S1	12469554	HEMSFUWBFLKVIR-KZKMUKRCSA-N	430.917	3.689	30	40	IHEB	
CCOCCC/N=C1/SC[C@@H](CC)N1C(=O)COc1ccc(Br)cc1	16035512	RYYNNIHHTQAPBE-UDJKBAMHSA-N	429.380	3.965	30	40	IHEB	
C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2scc(C3CC3)c2c1=O	32945288	FQFYJOHOLGRWRM-UHFFFAOYSA-N	437.546	3.910	30	40	IHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1	102860449	YGXDYFUKERSEOX-MRJHHRETSA-N	449.463	3.714	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)c1	102864391	HHIKAYGNGPWCDI-JBCNATCCSA-N	435.455	3.543	30	40	IHEB	
CCOc1cc(/C=N/Nc2nc3ccccc3n2C)cc(I)c1O	408652378	HZDPISVKAFCAEC-VXLYETTFSA-N	436.253	3.728	30	40	IHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)ccc1OCc1ccc2c(c1)OCO2	409354134	YWAFRMIIFSLLPS-UHFFFAOYSA-N	449.850	3.945	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccccc2OC)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	585169049	XGYBRASCBXFZBW-DEOSSOPVSA-N	441.531	3.839	30	40	IHEB	
N#Cc1c(NC(=O)CSc2nnc(-c3cccs3)n2N)sc2c1CCCCC2	9985091	HOWIBKVHWXMUAM-UHFFFAOYSA-N	430.584	3.653	30	40	IHEB	
COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C	12416986	WFPHUUGBQOXUQO-UFIXSJTLSA-N	448.888	3.847	30	40	IHEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)ccc1OC(C)C	19938368	CMACICZABRVAQT-QFIPXVFZSA-N	437.540	3.707	30	40	IHEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\C2=Cc4ccccc4O[C@@H]2C)C3=O)CC1	20612175	ZYVSSGXGDILMNV-WMWHPZEKSA-N	432.520	3.853	30	40	IHEB	biogenic
COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)NC1(C#N)CCCC1)CC2	35362591	BDAQQWLMIKAWND-JOCHJYFZSA-N	425.554	3.665	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	408702320	BEXCYYWMQMWSGR-UHFFFAOYSA-N	449.532	3.683	30	40	IHEB	
CCCCn1cc(CN2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)n1	585294480	RUYZAIFTQFLPMD-QHCPKHFHSA-N	430.560	4.519	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	864437	TUINWTOBLHQODV-GCJKJVERSA-N	437.492	3.770	30	40	IHEB	
C=CCn1c(SCC(=O)NC(=O)Nc2ccccc2F)nc2cc(Cl)ccc2c1=O	8719407	KCBOEKHNJINRLA-UHFFFAOYSA-N	446.891	3.815	30	40	IHEB	
C=CCN(C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O)c1nc(-c2ccc(Cl)cc2)cs1	9669959	CUYLWYHCTBAJLE-NRFANRHFSA-N	444.944	3.703	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1	10363584	NLPBHPNBEJPNSI-UHFFFAOYSA-N	449.532	3.964	30	40	IHEB	
O=C(COc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	12699406	SPXAIRVVPAVEAI-UHFFFAOYSA-N	435.933	3.608	30	40	IHEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1	12825694	GJDVJVXAIXTWKS-CQSZACIVSA-N	434.477	3.846	30	40	IHEB	
Cc1ccc(NC(=O)CN2C(=O)/C(=N\Nc3ccccc3[N+](=O)[O-])c3ccccc32)cc1	13550319	AGBLSLOCMLPLGR-ROMGYVFFSA-N	429.436	3.705	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20234046	ZNRTVWLYNZXSSP-HXUWFJFHSA-N	444.553	3.685	30	40	IHEB	
O=C1C(=O)N(c2ccccn2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(Br)cc1	101062669	RMSYSIHUMRZURI-SELCWUDQSA-N	436.265	3.865	30	40	IHEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)n1	102749447	BILPTOOAGHFGSI-HOGKFDNTSA-N	436.556	3.590	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1	102878849	PZXNYCOSTFZIGW-JBCNATCCSA-N	426.488	3.516	30	40	IHEB	
CCOCCN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)SC1=Nc1ccccc1	254823449	IQLLVJRHJVZHAX-UDYULTBOSA-N	448.548	3.767	30	40	IHEB	
C=CCOc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccc(OC)cc2)C1=O	408530427	KYGSRPQIZFVZFH-AQTBWJFISA-N	426.519	3.806	30	40	IHEB	
COc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)c1OC	409061833	ITHQQGHPPKPVNV-SEOIAPGZSA-N	443.437	3.544	30	40	IHEB	
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C	605693509	YUGMGMVMHWUALG-RQDINUAWSA-N	428.525	3.728	30	40	IHEB	
CC(=O)C(=NNc1c(Br)cc(Br)cc1Br)C(C)=O	653424	VCYYLYKRYQTPKX-UHFFFAOYSA-N	440.917	3.920	30	40	IHEB	
C=C(C)Cn1c(SCC(=O)NCCc2ccccc2)nc2sc3c(c2c1=O)CCC3	8704583	BJCRLCUVLUENJW-UHFFFAOYSA-N	439.606	3.974	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c(OC)c1	13724877	IYKPUJHPQQLMOZ-JOCHJYFZSA-N	447.491	3.569	30	40	IHEB	
C=CCN1CCN(C(=O)c2nccn2C)C[C@H](Cc2cccc(-c3ccccc3C)c2)C1=O	19237448	YMSFNMUVNZJROU-QHCPKHFHSA-N	442.563	3.725	30	40	IHEB	
COc1ccccc1/C=N\OCc1nc2c3c(C)c(C)n(Cc4ccco4)c3ncn2n1	95101280	UWRACZZZHOFVQJ-GATIEOLUSA-N	430.468	3.896	30	40	IHEB	
O=[N+]([O-])c1cc(-c2ccc(C=NNc3ncc(F)c(N4CCOCC4)n3)o2)ccc1Cl	254396003	DNEPJOGWPFLSSV-UHFFFAOYSA-N	446.826	3.720	30	40	IHEB	
C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O	409016426	STPNZSUAJMFYHG-PXLXIMEGSA-N	439.471	3.692	30	40	IHEB	
C=CCN1C(=O)S/C(=C/c2cc(I)c(OC)c(OCC)c2)C1=O	409066241	BENNPDPOSYGBSO-UKTHLTGXSA-N	445.278	3.921	30	40	IHEB	
N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)sc2c1CCCC2	837464	WWOFWAKZSCRUMO-UHFFFAOYSA-N	429.567	3.925	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)ccc3OC)cc21	9171217	KMKRYVMWZLAWKB-UHFFFAOYSA-N	430.526	3.742	30	40	IHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1	9244319	SPWRRBXDWZXHFY-FQEVSTJZSA-N	428.554	3.923	30	40	IHEB	
COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(Cc4ccco4)c3ncn2n1	9306660	UWRACZZZHOFVQJ-OPEKNORGSA-N	430.468	3.896	30	40	IHEB	
CCOC(=O)COc1ccc2c(c1C)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O	11866179	ZXFUOQBIJXUYBD-MFOYZWKCSA-N	428.437	3.579	30	40	IHEB	biogenic
Cc1cc(C2=NN/C(=N\c3cccc(Cl)c3)SC2)c(C)n1[C@H]1CCS(=O)(=O)C1	15452853	ORVZHWVGWMBMHF-INIZCTEOSA-N	436.990	3.846	30	40	IHEB	
CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc(C#N)c1	15635032	KGPCNTSLNCKZBL-XOBRGWDASA-N	427.888	3.538	30	40	IHEB	
Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1-c1ccc(C(F)(F)F)cc1	19229830	JVPKFYNULWBBJR-UHFFFAOYSA-N	444.369	3.937	30	40	IHEB	
CCOC(=O)COc1ccc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc1OCC	35353070	USSIIMQPYSYQPO-AIUYMRRNSA-N	432.523	3.902	30	40	IHEB	
CCCCn1/c(=N\C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102472518	QGARFJNNBSQJCE-SLMZUGIISA-N	425.492	3.679	30	40	IHEB	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1cccc(C#N)c1	222779595	YIWMYPFVYOFVLU-UHFFFAOYSA-N	447.516	3.636	30	40	IHEB	
C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1	224904223	LVKMPFFLVOOPRC-UHFFFAOYSA-N	436.917	3.856	30	40	IHEB	
COc1ccc([C@@H](C#N)C(=O)CCC(=O)[C@H](C#N)c2ccc(OC)c(OC)c2)cc1OC	1613820	MMEZAUODSMZLKE-QZTJIDSGSA-N	436.464	3.554	30	40	IHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(F)cc1	4766734	ZBENHSAYFWWXHA-DYHNYNMBSA-N	441.499	3.925	30	40	IHEB	
COC(=O)c1ccccc1-c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1	9585357	XNJVFBXBWGYOTN-GXDHUFHOSA-N	439.489	3.880	30	40	IHEB	
COC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(F)cc1F	12657281	JJTRYQUNKNZJGR-ZOIPFDPJSA-N	433.480	3.960	30	40	IHEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccs2)cc(OC)c1OC	13122111	IUBOYJSCBYLWRE-MPBGBICISA-N	438.509	3.781	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccnc2)cc1	20391804	LAYCMJXVRDRWTB-JOCHJYFZSA-N	435.524	3.567	30	40	IHEB	
C=CCn1nnnc1NCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1	22110918	QQPNYXAPVXNSLQ-UHFFFAOYSA-N	448.296	3.960	30	40	IHEB	
C=CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)nc1C	46086971	RTLFZYKHGOXYCZ-UHFFFAOYSA-N	429.454	3.719	30	40	IHEB	
C=CCn1c(=O)c(C(=O)NCCc2ccc(Cl)cc2)c(O)c2cc(OC)c(OC)cc21	100643361	LUDOCQQGVKYBAS-UHFFFAOYSA-N	442.899	3.536	30	40	IHEB	
CN(C)[C@H](CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccncc1)c1cccs1	102708630	QZBSMSJCJYZMNL-PVEBNWGPSA-N	433.533	3.868	30	40	IHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1	102879207	LHJLHPQVHPFBBG-ZHHPLPSFSA-N	442.471	3.783	30	40	IHEB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1C	222680452	WIWPPLUZWUPIIM-UHFFFAOYSA-N	435.505	3.993	30	40	IHEB	
Cc1c(Br)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409031117	IVQLUXHSAPWVIL-TWNMNNQLSA-N	438.119	3.661	30	40	IHEB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C1=O	409221351	PAQYQZQTNSDBSS-FYJGNVAPSA-N	440.459	3.912	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)o2)nc1C	8779320	SOGHIZJPTIQSSM-AWEZNQCLSA-N	444.490	3.984	30	40	IHEB	
COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)ccc1OCc1ccc(Cl)c(Cl)c1	8927010	ALQNRGIBURCXGH-LSFURLLWSA-N	434.283	3.814	30	40	IHEB	
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccoc1C	13097064	KFSRZQZEFIXQOZ-UHFFFAOYSA-N	437.525	3.889	30	40	IHEB	
O=C1/C(=C/c2ccc(-c3ccccc3Cl)o2)N(CCO)S(=O)(=O)c2ccccc21	13729781	COMZJYBFZAFNBV-AQTBWJFISA-N	429.881	3.820	30	40	IHEB	
CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(Br)ccc2O)cc1	15181083	PXUQQLNQGMLCLW-UHFFFAOYSA-N	447.285	3.657	30	40	IHEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	16741192	HQMZEGWDECJKAU-XYBFLQDLSA-N	440.896	3.616	30	40	IHEB	
COc1ccc2c(c1)CCN=C2C[C@H]1CN(C(=O)c2ccc(C#N)cc2)CC[C@H]1CC(=O)O	49590450	MKHQZIDKFOLREA-FPOVZHCZSA-N	445.519	3.555	30	40	IHEB	biogenic,in-vitro
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1	409298021	MDAHYHLZWROMQU-UHFFFAOYSA-N	437.637	3.617	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12	409406180	JPVDXGINUNEITM-BSWISCRUSA-N	440.459	3.739	30	40	IHEB	
Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)c1	2442049	BQBUSGQYLDUXNV-VULFUBBASA-N	442.504	3.585	30	40	IHEB	
CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCCC2)SC1=S	9346309	GSDJQINXTZSPLA-ATVHPVEESA-N	430.599	3.557	30	40	IHEB	
Cc1ccc(Nc2oc(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)nc2C#N)cc1	26841744	RFTUJUZLGKZHGY-BRYYZUPOSA-N	426.523	3.979	30	40	IHEB	
O=C1CCCC2=C1[C@H](c1ccc(C(=O)O)cc1)n1ncc(C(=O)Nc3ccccc3)c1N2	44859211	PQWMRXJARVVIMX-NRFANRHFSA-N	428.448	3.856	30	40	IHEB	
C[C@@H]1CC[C@H]2[C@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103550683	ONGHYEJNIVIJGS-DZMWWQAQSA-N	445.003	3.987	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1ccccc1	409333739	VMESJTXMEUFYTF-HNNXBMFYSA-N	439.516	3.825	30	40	IHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	800381	VZEZEMYEROMHNG-OAQYLSRUSA-N	435.476	3.738	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1	6445653	GWGFYCKGKCYBOU-INIZCTEOSA-N	436.689	3.673	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cc(C)ccc3OC)ccc21	9166955	WRSVDANOVGUWLC-UHFFFAOYSA-N	430.526	3.742	30	40	IHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1OC	12285064	VCTKFJVWWVUMNL-GDNBJRDFSA-N	442.855	3.588	30	40	IHEB	
COc1cc2c(cc1OC)/C(=C/C(=O)c1cc(Br)c3c(c1)OCCO3)NCC2	13576597	KQORDAREEWWCIV-WJDWOHSUSA-N	446.297	3.607	30	40	IHEB	
CC(C)c1nc(N2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)c(C#N)c2c1CCC2	13607274	LAILWIMHITZQOZ-UHFFFAOYSA-N	437.975	3.979	30	40	IHEB	
Cc1cccnc1NC(=O)C1CCN([C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)CC1	40149592	PWPSWVZLPHEYRV-HNNXBMFYSA-N	425.920	3.593	30	40	IHEB	
N#Cc1ccc([C@@H]2[C@@H](Oc3ccc(F)cc3Br)C(=O)N2C[C@@H]2CCCO2)cc1	40157677	SHYOBVQJOSTMBB-PWIZWCRZSA-N	445.288	3.970	30	40	IHEB	
C#CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(NC(C)=O)ccc21	100703309	BKZHZIBCHBNDHL-QOCHGBHMSA-N	428.311	3.798	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccs1	102486324	HDHWNZYEMFUKRC-NHFXJNLRSA-N	428.554	3.829	30	40	IHEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(F)c1	102748221	JPQCKICCFWDLBX-HVESIFNPSA-N	443.431	3.760	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)c1	102803485	GPDIGEPFFOOKNT-HOGKFDNTSA-N	446.459	3.734	30	40	IHEB	
O=C1[C@@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-]	408729136	ATIJEHCJGPXXOT-KBUTWLPRSA-N	439.427	3.606	30	40	IHEB	
CCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	4764458	FJJFLTUHASQRSS-RFVSGWPVSA-N	441.524	3.650	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1	21583504	MNOCIQHMJGSIAQ-UHFFFAOYSA-N	432.552	3.869	30	40	IHEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1	24609019	HOMJYFJRVOFNDF-UHFFFAOYSA-N	428.554	3.740	30	40	IHEB	
C[C@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccccc1C#N	25747796	PXFKDMHIPOPSCQ-SFHVURJKSA-N	446.580	3.913	30	40	IHEB	
C=CC(C)(C)c1[nH]c2cc3c(cc2c1C[C@@H]1NC(=O)[C@H]2CCCN2C1=O)C=CC(C)(C)O3	31161085	GKEMOLJYROWHLA-VQTJNVASSA-N	433.552	3.848	30	40	IHEB	biogenic,in-vitro
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c(OC)c1OC	102577881	BEQBKTCFLJOROO-IBGZPJMESA-N	447.491	3.756	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1	102884416	VHZJDWSEQBCAFZ-MOBKVPTQSA-N	446.507	3.579	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1OCC#N	408772876	IRWVLFFNSQFGHA-XSFVSMFZSA-N	445.475	3.691	30	40	IHEB	
N#Cc1cccc(N2CCN(C(=O)c3ccc4noc(-c5ccc(F)cc5)c4c3)CC2)n1	544831716	JETCLDVSSPIZAD-UHFFFAOYSA-N	427.439	3.863	30	40	IHEB	
CCCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(OCC)c3O)cc2)CC1	4109403	GUACZYZCGCLXHY-LFVJCYFKSA-N	440.500	3.898	30	40	IHEB	
Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)c1	13029459	GYNMKFRKOHJUCK-XAYXJRQQSA-N	425.492	3.535	30	40	IHEB	
CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34868076	HWZLYCWASYMYJK-UHFFFAOYSA-N	435.933	3.607	30	40	IHEB	
CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCC(=O)OC	408967177	TVHOFLDNCQSABX-XDHOZWIPSA-N	426.494	3.837	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc(OC)c1OC	409243933	ZECJMSICZLETPR-LDADJPATSA-N	436.533	3.880	30	40	IHEB	
N#Cc1ccc(CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1	901974	DDXUHZYEXVBEBU-UHFFFAOYSA-N	426.523	3.685	30	40	IHEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1	3311047	JMWPGNGOCWDSHW-NRFANRHFSA-N	443.551	3.985	30	40	IHEB	
COc1cc2c(cc1OC)CN(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]13)CC2	8791007	RVNNKVFSKICXBT-GGVLGZQVSA-N	441.568	3.589	30	40	IHEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OCC	9310764	JGQOIXVXJQNQML-XSFVSMFZSA-N	448.450	3.631	30	40	IHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1[N+](=O)[O-]	9380458	JABRPSCQFDFUMC-GOSISDBHSA-N	425.397	3.881	30	40	IHEB	
C#CCOc1ccc(-c2nc3cnccn3c2NCc2ccc3c(c2)OCO3)cc1OC	12113878	HHFFLEBPDRIZLG-UHFFFAOYSA-N	428.448	3.758	30	40	IHEB	
O=S(=O)(/N=C(O)/C=C/c1ccc(Br)s1)c1ccc2c(c1)OCCO2	95350666	RJRMQYXOFDYWDC-QHHAFSJGSA-N	430.301	3.640	30	40	IHEB	
Cc1c2c(cc3c1O/C(=C/c1cccs1)C3=O)CN(CCCN1CCOCC1)CO2	96600536	GTVZTWOCDFXPMH-DEDYPNTBSA-N	426.538	3.547	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	101304165	USAILCUYPHGING-FZVFMAQTSA-N	448.997	3.570	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1	102701208	NODOOUHVAZMGJF-MOBKVPTQSA-N	436.552	3.976	30	40	IHEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(C)cc1	979592	NCLMMYWRHPOENB-LFVJCYFKSA-N	438.505	3.925	30	40	IHEB	
CC[C@H](Sc1nc(O)c(C#N)c(-c2ccc(OC)cc2)n1)C(=O)Nc1cc(C)on1	2104909	WRDITJXQEJDYMS-HNNXBMFYSA-N	425.470	3.535	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(Cc3ccccc3)C(C)C)nnc12	3365163	LKOBROLDUZSHIG-UHFFFAOYSA-N	447.564	3.760	30	40	IHEB	
N#Cc1c(N2CCOCC2)c(-c2ccccc2)c(N2CCOCC2)n2c1nc1ccccc12	5544965	QGXXHYOXMCVQKS-UHFFFAOYSA-N	439.519	3.699	30	40	IHEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(O)cc2)cc1OC	6240083	SURIGMURSWRLAQ-JOCHJYFZSA-N	449.459	3.823	30	40	IHEB	
C[C@@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9727945	VJJYUQFNDOOUAR-GFCCVEGCSA-N	440.554	3.689	30	40	IHEB	
COc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C2	13568629	DXDOUAXFBQHRBU-RHSMWYFYSA-N	437.492	3.725	30	40	IHEB	
C=CCOc1c(OC)cc(Cl)cc1[C@H]1NC(=O)NC(C)=C1C(=O)NCc1ccccc1	16606781	OWBYZATWPDGJCR-HXUWFJFHSA-N	441.915	3.858	30	40	IHEB	
O=C1C(=O)N(Cc2ccccc2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102894122	ZIFWHNJDEUOIMJ-AYWGPLOBSA-N	443.455	3.785	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1	409045919	JUMGDWRKGZQFOC-HJABFXHLSA-N	443.459	3.561	30	40	IHEB	
C=CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Br	409068390	RDCNYVPMCCLFFF-GMROUXNLSA-N	426.288	3.612	30	40	IHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1ccc(Cl)cc1Cl	9302994	BYJVCJOWZCJPST-LVRDERPCSA-N	441.361	3.909	30	40	IHEB	
C=CCn1c(=S)[nH]c2cc(C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)ccc2c1=O	10656469	XAIQGBVADCFJEL-LJQANCHMSA-N	449.511	3.637	30	40	IHEB	
CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(C#N)cc2F)CC1	14291157	JKFPRDHKQRGWCD-UHFFFAOYSA-N	428.895	3.908	30	40	IHEB	
Cc1cc(/N=C\c2c(CO)cnc(C)c2O)c(/N=C\c2c(CO)cnc(C)c2O)cc1C	16940658	ZEFZDHLZQBSZLT-WYFABWFGSA-N	434.496	3.607	30	40	IHEB	
C=CCn1c(Cc2csc(NC(=O)c3cc(OC)c(C)c(OC)c3)n2)n[nH]c1=S	26042919	GDVQIMCWIWFXLD-UHFFFAOYSA-N	431.543	3.752	30	40	IHEB	
COc1cc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1Br	58402919	XISRLIZCXAAOOR-UHFFFAOYSA-N	434.695	3.813	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1F	102578331	HUKYOOMPGHYEHG-JBCNATCCSA-N	444.478	3.735	30	40	IHEB	
COc1cc(/C=C/C(=O)Nc2ccc(I)cc2)ccc1OCC#N	3359578	CRUZRAMPZJAACQ-YCRREMRBSA-N	434.233	3.854	30	40	IHEB	
N#Cc1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)sc2c1CCC2	9125769	ZEGMUILFVXVYJC-UHFFFAOYSA-N	432.534	3.968	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)cc1	9427653	SSQPPXHJFXBZCY-LZJOCLMNSA-N	436.537	3.590	30	40	IHEB	
CNC(=O)c1nc[nH]c1/N=C1\SC[C@@](O)(c2ccccc2Cl)N1c1ccccc1	16949340	QFISOSHOXMKXHS-TTWQBBKJSA-N	427.917	3.509	30	40	IHEB	
Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3O)S2)cc1	24543511	VMZOWRYEJRFRRD-VGOFMYFVSA-N	443.333	3.956	30	40	IHEB	
C=CCc1cc(C(=O)N2CCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)CC2)ccc1OC	72395611	GBKMUARMFZNFFQ-PKOBYXMFSA-N	449.477	3.855	30	40	IHEB	
C=CCN1C(=O)C(=O)N(CC(=O)N(C2CCC(CC)CC2)[C@@H](C)c2ccc(F)cc2)C1=O	84735448	ULYNZUZIYBMWBI-VXESANQCSA-N	443.519	3.661	30	40	IHEB	
N#Cc1cc(NC(=O)NCc2nccn2CCCc2ccccc2)ncc1Br	97164570	ZMTCOFZCEKQEAV-UHFFFAOYSA-N	439.317	3.867	30	40	IHEB	
C[C@H](Oc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2C)c1	102783934	XUQROTVKIODPLE-NPNYCVGBSA-N	429.542	3.686	30	40	IHEB	
Cc1cccc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)c1	2385211	BDPSDHJXQDUXQH-RWPZCVJISA-N	444.539	3.902	30	40	IHEB	
C=CCn1c(SCC(=O)N2CCCC2=O)nc2sc(-c3ccccc3)cc2c1=O	8718521	JAMWYYIBADZZLZ-UHFFFAOYSA-N	425.535	3.552	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1	10314842	DPSBIPJFKQXIMV-UHFFFAOYSA-N	435.505	3.656	30	40	IHEB	
COCC/N=c1\scc(-c2cc(OC)ccc2OC)n1/N=C(\C)c1ccc(C#N)cc1	12661036	QEQFLZPTKFVMMR-YLTMYSTOSA-N	436.537	3.925	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccs1	19972606	SFCKSZJGULZOQB-HXUWFJFHSA-N	428.554	3.985	30	40	IHEB	
CN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccccc2Br)C3=O)CC1	20518706	QWYVXQQOVHPFCF-UNOMPAQXSA-N	429.314	3.518	30	40	IHEB	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nc(N)cc(N)n3)c2C#N)C1	31818837	LMPPTHGWFKXKIH-LLVKDONJSA-N	430.603	3.846	30	40	IHEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639449	PSJMAIPHQSPGFX-PXHRADQGSA-N	440.896	3.616	30	40	IHEB	
O=C(CSc1ccc(F)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	89780738	BSDJQXOVKYLKJS-UHFFFAOYSA-N	435.546	3.807	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	794958	YRDOQMDKKOFQEV-DYESRHJHSA-N	441.455	3.600	30	40	IHEB	
COc1cc(NS(=O)(=O)c2ccc(/N=C/c3cccc(Cl)c3)cc2)nc(OC)n1	2217862	QFDHHIPSKYJCEQ-CIAFOILYSA-N	432.889	3.699	30	40	IHEB	
CCOC(=O)Cc1csc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)n1	6089385	DPNAJAUFPAKVKG-UHFFFAOYSA-N	426.523	3.708	30	40	IHEB	
CCOC(=O)/C(=N\Nc1cccc(OC)c1)Sc1nnc(-c2ccc(OC)cc2)n1C	13648438	PENYSKQNNKSOSQ-LYBHJNIJSA-N	441.513	3.580	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccnc2)cc1	20391801	LAYCMJXVRDRWTB-QFIPXVFZSA-N	435.524	3.567	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1C	33714080	LWELAFOOOUQHJB-QGZVFWFLSA-N	435.553	3.994	30	40	IHEB	
C=CCN1CCN(C(=O)c2nccn2C)C[C@@H](Cc2ccccc2-c2ccc(C)cc2)C1=O	72391049	YRYQADHYXXLJSC-HSZRJFAPSA-N	442.563	3.725	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)cc2OC)cc1	100447390	OGDDSMHAIRWVBQ-HOGKFDNTSA-N	449.459	3.927	30	40	IHEB	
N#C[C@]1(C(=O)O)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218236053	QMQGLPPCEQPVHH-VYDXJSESSA-N	440.702	3.637	30	40	IHEB	
C=CCNc1nnc(SCC2=CC(C)(C)N3C(=O)C(=O)c4cc(OC)cc2c43)s1	253495961	XLKBUUNALAMEFE-UHFFFAOYSA-N	428.539	3.642	30	40	IHEB	
Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-]	849882	LUPOOKUWAUCKSU-FGEXJBCWSA-N	438.439	3.653	30	40	IHEB	
CCNC1=C(C(=O)c2ccccc2)N(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc21	6038139	LAHSCAIJIDLKPI-UHFFFAOYSA-N	446.528	3.735	30	40	IHEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3nc(CC(=O)O)cs3)c(C)c12	9420176	NTJDEARUKHULTQ-UHFFFAOYSA-N	442.493	3.630	30	40	IHEB	
CC/N=C1/S/C(=C/c2cc(Br)ccc2OCC(=O)OCC)C(=O)N1CC	14011350	FVUIMGZNMJZUEN-ZYVCTYRMSA-N	441.347	3.703	30	40	IHEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	14133349	OEVDMSSSWCOZGN-UHFFFAOYSA-N	438.509	3.781	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1F	20149927	DDNCQQTWZYUBPU-SFHVURJKSA-N	431.533	3.819	30	40	IHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	32506429	JLOBUYMFRCKBEO-MYKXQOSBSA-N	434.505	3.743	30	40	IHEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCCCC2=O)c1	32940104	MSNQYYDCBDXPRK-QFIPXVFZSA-N	443.521	3.745	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(C)o1	102873223	NZEKHCMKMCYOGX-JBCNATCCSA-N	426.513	3.750	30	40	IHEB	
C=CC/N=c1/scc(-c2ccc(OC)cc2)n1/N=C/c1cc(OC)c(O)c(OC)c1	103371496	MTFJTMGSGPCDJD-HFRUQXEGSA-N	425.510	3.917	30	40	IHEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O	408800454	MJXBVDQXLSVPNY-LICLKQGHSA-N	426.856	3.888	30	40	IHEB	
CCOC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnnn1-c1ccccc1	9190604	IMPPUGHQJMLEBQ-HMMYKYKNSA-N	447.318	3.506	30	40	IHEB	
C=CCn1c(SCc2nc3ccsc3c(=O)[nH]2)nnc1[C@H]1COc2ccccc2O1	9730399	HDVPRNRIYLDRHM-OAHLLOKOSA-N	439.522	3.567	30	40	IHEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O	10843555	CXIOMCZDGNSGBT-MRXNPFEDSA-N	437.110	3.951	30	40	IHEB	
CC(C)c1nc(N2CCN(CC(=O)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	13608618	LTUPFVDELZHURB-UHFFFAOYSA-N	447.583	3.689	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)cc1	18198732	OAFBCKAQXNVQFU-JOCHJYFZSA-N	447.491	3.569	30	40	IHEB	
COc1ccc(C(=O)N[C@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C(C)C)cc1	24506595	FSNNVXXTCMNBPB-FQEVSTJZSA-N	432.442	3.636	30	40	IHEB	
CN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(Cl)c2)S/C1=N/c1ccc(C(=O)O)cc1	100940043	XSZOPKFOTRWGEY-OZQNAZOOSA-N	446.868	3.735	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1Cl	102864046	ZCZURIBHEMHREZ-YDJIHCHBSA-N	443.931	3.507	30	40	IHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)cc1	222249929	XJZVAJBZILSCMI-WOWNGTMESA-N	430.460	3.510	30	40	IHEB	
N#CC1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)CC1	222889878	UBUOJPZLIGBFJR-UHFFFAOYSA-N	437.565	3.988	30	40	IHEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OC	408912457	QUWMPTXXBHJQNC-OVCLIPMQSA-N	430.819	3.719	30	40	IHEB	
C=CCc1cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc(OC)c1O	409205019	NFPDPLWDFJVSEG-GDNBJRDFSA-N	432.548	3.737	30	40	IHEB	
C=CCn1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C(=O)OCC)sc1=S	3194442	WNHBZIZWDXKHNR-UHFFFAOYSA-N	438.527	3.920	30	40	IHEB	
COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)ccc1OCc1c(Cl)cccc1Cl	6144053	VTFVOGARUVYDAM-LSFURLLWSA-N	434.283	3.814	30	40	IHEB	
COc1cc(C#N)ccc1OC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1	15988437	CBJIWCRIMBLAOL-UHFFFAOYSA-N	442.537	3.670	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(N(C)C)cc1	16735313	IGQARBOPUAKMMR-QFIPXVFZSA-N	439.556	3.964	30	40	IHEB	
COc1ccc(-c2nc3n(n2)[C@H](c2cc(OC)ccc2OC)C2=C(CCCC2=O)N3)cc1	16954856	GHFFCYZCRDJLGB-JOCHJYFZSA-N	432.480	3.993	30	40	IHEB	
CC(=O)Nc1ccc(/C=C2\SC(=S)N(/N=C/c3ccc(NC(C)=O)cc3)C2=O)cc1	17109845	DNJIYWACQQNUIM-TZRLVWCCSA-N	438.534	3.839	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1	17179799	HAICJHVYQUYIDT-OAQYLSRUSA-N	426.513	3.907	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)c1	102803481	GPDIGEPFFOOKNT-MOBKVPTQSA-N	446.459	3.734	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	102863817	FZDXBVXOWDZYBB-MRJHHRETSA-N	445.431	3.620	30	40	IHEB	
CCCn1/c(=N\C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102918906	XRFFKPONMRHMHL-OOAXWGSJSA-N	431.883	3.634	30	40	IHEB	
CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)N[C@H](C#N)c1cccc(C(F)(F)F)c1	505923070	PKVJWLYEWHDUFH-VQTJNVASSA-N	446.404	3.754	30	40	IHEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccnc2)cc1OC	1413349	WELWJJOYEVOSDM-NRFANRHFSA-N	434.448	3.513	30	40	IHEB	
COCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc12	2257164	BSELELNHMOKNEY-RWPZCVJISA-N	444.539	3.723	30	40	IHEB	
COc1ccc(-n2c(SCC(=O)N(C)CCC#N)nc3ccccc3c2=O)cc1Cl	2620347	NPRKETUNTVCQOM-UHFFFAOYSA-N	442.928	3.512	30	40	IHEB	
COc1cc(OC)c(NC(=O)C[C@@H]2S/C(=N\N=C3CCCCC3)NC2=O)cc1Cl	8386155	MXUMDZFTLPIHFP-INIZCTEOSA-N	438.937	3.594	30	40	IHEB	
C[C@@H](CCc1ccccc1)NC(=O)c1ccc(CNS(=O)(=O)c2ccccc2C#N)cc1	8987526	RULOXAHHXPWXPT-IBGZPJMESA-N	447.560	3.788	30	40	IHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1	8996460	ZGOKKCMEAQIERW-NRFANRHFSA-N	444.443	3.660	30	40	IHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1	9350140	VXPWAKMZZHVGGY-HXUWFJFHSA-N	432.432	3.861	30	40	IHEB	
O[C@@]1(c2ccc(OC(F)F)cc2)CS/C(=N/c2cccnc2)N1CCCn1ccnc1	9540556	ZKDUYPYFYBIDLB-NBHLSZMOSA-N	445.495	3.851	30	40	IHEB	
C[C@H](NC(=O)C[S@@](=O)Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1F	12912153	DCIYGQHFOXILGL-BPFZGRQWSA-N	427.341	3.786	30	40	IHEB	
COc1cccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)c1	17227318	AQWTVSQPLHCYFC-UHFFFAOYSA-N	430.873	3.913	30	40	IHEB	
CCOC(=O)[C@@H]1/C(=N/Nc2ccccc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccccc1	17293425	DLNWQENGZDNWIT-IWVQSBAOSA-N	438.524	3.752	30	40	IHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc1O	18198764	GINUDJRDGTWBOR-HXUWFJFHSA-N	435.509	3.702	30	40	IHEB	
COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCN(C)C	20133769	QMPNLMKNJBCRFV-QFIPXVFZSA-N	434.492	3.971	30	40	IHEB	
C=CCOc1ccc(/C=c2/sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1OCC	27022595	DSNAOPMVTGUJFQ-CSEDCYJQSA-N	431.517	3.833	30	40	IHEB	
N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc21	100237242	FUUZDTUHIRWHNX-QESUSQBLSA-N	446.510	3.948	30	40	IHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	101294444	IDDTWOBLCWHIRP-AYWGPLOBSA-N	443.503	3.960	30	40	IHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1	102752623	KHMFGPZSWVEMCD-YDJIHCHBSA-N	435.867	3.761	30	40	IHEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)[C@@H]1C[C@@H]31	249887236	ASUQAKUCTAUJDM-LEEIFHJUSA-N	437.839	3.895	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408529835	DGQXDQQAIZGYLG-AWEZNQCLSA-N	434.330	3.524	30	40	IHEB	
N#C[C@@]1([C@@H]2CC(=O)N(c3ccccc3[N+](=O)[O-])C2=O)CCCc2cc3c(nc21)CCCC3	585152447	FXQIMPSDJGMJQX-MZNJEOGPSA-N	430.464	3.546	30	40	IHEB	
CN/C(=N\c1ccc(C)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	8430192	MCXNRHZZGYJCDS-INIZCTEOSA-N	431.901	3.619	30	40	IHEB	
C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1C)CCCC3	12913710	IJOFLBAZBGRFQX-UHFFFAOYSA-N	437.590	3.784	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc2c(c1)OCO2	19804950	HHOZRFFOHFQWQF-XDHUDOTRSA-N	447.487	3.959	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccnc3)ccc2O1	28628011	GGCCALMOMZYBBA-NYHFZMIOSA-N	427.460	3.579	30	40	IHEB	
O=S(=O)(/N=C(\O)CCCOc1ccccc1Br)c1nc2ccccc2[nH]1	69492827	HUNLRXBDBKZGMQ-UHFFFAOYSA-N	438.303	3.830	30	40	IHEB	
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C/c2ccc(O)c(OC)c2)C1=O	100209159	KLWPAZFMZNRXKA-GZTJUZNOSA-N	442.449	3.853	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	102600604	ZXZCBGJITKWECU-FZVFMAQTSA-N	448.997	3.964	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccnc1	103978688	MDBCOTRITFPCBE-MOBKVPTQSA-N	438.524	3.883	30	40	IHEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1	408889374	FRDIEKYTGWNCIG-DEDYPNTBSA-N	442.409	3.717	30	40	IHEB	
Cc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1[N+](=O)[O-]	408928595	DIJVAJCTYZNNIZ-JHHKTYBCSA-N	438.509	3.974	30	40	IHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2c2ncccn2)cc1	9128946	UALTVYXBDOFYFX-GOSISDBHSA-N	449.850	3.700	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1	9312484	MOZFYRFSTQSUJK-OYHNWAKOSA-N	437.492	3.633	30	40	IHEB	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccsc1	19857893	NAENSSYXXUOWNC-KKXDTOCCSA-N	443.546	3.743	30	40	IHEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccccc3F)oc12	20219182	NVXNMYYQKFHMET-FQEVSTJZSA-N	438.455	3.720	30	40	IHEB	
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2O)S/C1=N\c1cccc(C(=O)O)c1	35656249	RQQSIIHPGIVKKY-SEOIAPGZSA-N	443.437	3.631	30	40	IHEB	
O=C(O)c1ccc(/N=C2\C(=O)c3ccccc3C(O)=C2n2nnc3ccccc32)cc1O	36575465	JULQMACSAIVEQD-CLCOLTQESA-N	426.388	3.688	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cnn(CC)c1	36631369	NGMPEWAMKFLDAQ-UHFFFAOYSA-N	447.362	3.841	30	40	IHEB	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(Sc3nccn3C)cc2C)c1	58190959	CAJPXPRXSVTCLI-UHFFFAOYSA-N	442.566	3.596	30	40	IHEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCC#N	409174245	MITCHJFMQPLFDX-UNOMPAQXSA-N	437.477	3.581	30	40	IHEB	
Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2C#N)C1	8297473	BAKGVTDAKDPSHW-AZUAARDMSA-N	445.544	3.503	30	40	IHEB	biogenic,in-vitro
COc1cccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(Cl)cc3)S2)c1	9059197	XSSKXJDHFLHRAH-SAMUYDCASA-N	430.917	3.689	30	40	IHEB	
CCN(CC)S(=O)(=O)c1cccc(N/N=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)c1	9090355	LGUFOATUAZQXGL-NMWGTECJSA-N	447.948	3.561	30	40	IHEB	
COc1cc(OC)c([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1OC	12323094	YMBHZJNKCBRMFF-BIBXISHDSA-N	438.440	3.668	30	40	IHEB	
C=CCOc1ccc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1	15175608	HTNKUXUENULQNS-BJMVGYQFSA-N	434.492	3.871	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccnn2C)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19289144	OFVVMXGFIATQNM-NRFANRHFSA-N	446.526	3.556	30	40	IHEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2sc(C)c(C)c2C#N)Cc2ccco2)cc1	32957822	MSOHJTIAOOWEER-UHFFFAOYSA-N	443.550	3.968	30	40	IHEB	
CC#CCN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1c(C)cc(C)cc1C	97232569	YWLIHZRGBAYCHX-UHFFFAOYSA-N	437.565	3.628	30	40	IHEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	102894284	FYMZCJBWYOYFTD-MRJHHRETSA-N	435.407	3.812	30	40	IHEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(F)c3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218673643	DFBZIDNPIPZLGT-JQVVWYNYSA-N	433.501	3.536	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)cc1	409323559	OIHGAPBBDUJGKE-UHFFFAOYSA-N	428.286	3.919	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccccc1CC	409351151	ZSWDFDZXASOHSZ-UHFFFAOYSA-N	435.553	3.687	30	40	IHEB	
C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1	2196540	YRKFUVKTTVRORB-UHFFFAOYSA-N	430.555	3.864	30	40	IHEB	
C=CCN(CC(=O)Nc1c(C)nn(-c2ccc(C)cc2)c1C)S(=O)(=O)c1ccccc1	9729979	WBTVVZGZYANUEU-UHFFFAOYSA-N	438.553	3.613	30	40	IHEB	
CCC(=O)c1ccc(OCC(=O)NCCC/C(=N/O)c2ccc3c(c2)OCCCO3)cc1	9836483	BJHGOVOLOQSRBZ-QOMWVZHYSA-N	440.496	3.594	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccco1	20219805	WYGZNPMFZPSQDX-NRFANRHFSA-N	436.512	3.546	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1	102515758	NFRIOPYFNDGANS-MRJHHRETSA-N	426.488	3.598	30	40	IHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)c1	102863037	SPCPWPDJRKLNJP-YDJIHCHBSA-N	436.489	3.782	30	40	IHEB	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](c5ccc(=O)oc5)C[C@H]5O[C@@]54[C@@H]3CC[C@]2(O)C1	118930133	SMEFDRPJDZWFRJ-RAZICGCWSA-N	442.552	3.944	30	40	IHEB	
Cc1oc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2C)c(C#N)c1C	251087718	ZIRNAOODBVKKJS-UQVFISHGSA-N	428.492	3.563	30	40	IHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(OC)c1OC	409351942	XTOWZPGFUHNLIF-UYRXBGFRSA-N	444.553	3.727	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1ccccc1O	409412519	RTGIAEWVDAFPJB-UHFFFAOYSA-N	429.433	3.615	30	40	IHEB	
COC(=O)[C@H](C)Cc1ccc(NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cc1	545366117	PTKACIYHYMGELM-GFCCVEGCSA-N	426.416	3.729	30	40	IHEB	
O=C1Oc2ccccc2C(=O)/C1=C/NCC/N=C1/Nc2ccccc2Oc2ccccc21	1547201058	SSEVLVWZGSWOCO-SDXDJHTJSA-N	425.444	3.926	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccco1	5799475	QCKKSCFLERTINX-MRJHHRETSA-N	426.513	3.830	30	40	IHEB	
CCN1C(=O)/C(=C\c2cccc(OCC(=O)O)c2)S/C1=N\c1ccc(C(=O)OC)cc1	12311202	BJVQLENFOSRFOL-PUGVQKEDSA-N	440.477	3.561	30	40	IHEB	
COc1ccc(/C=C/C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc1OC	20111949	WYNCIRMCPKRBFJ-SUQGKYDKSA-N	425.481	3.643	30	40	IHEB	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1	20132616	GEMLQUPRUBEATF-IBGZPJMESA-N	443.569	3.689	30	40	IHEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(C)C)cc1	32507975	FMSVNHCVPQMACE-KDAGDKNYSA-N	442.606	3.963	30	40	IHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)o1	102771199	BKKPXRRSEIDRME-MPFCKMIDSA-N	447.491	3.620	30	40	IHEB	
NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1	408800475	MSOWWWXVPXGVNL-CFRMEGHHSA-N	443.912	3.756	30	40	IHEB	
C#CCOc1ccc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1I	408929475	JZJLQMQHXSOJCV-FFAYTRQJSA-N	440.306	3.615	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccc(O)c(OC)c1	4541051	DKMYMACOUWJXBC-OAQYLSRUSA-N	425.481	3.632	30	40	IHEB	
COc1ccc(C/C(N)=N/OC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1OC	9380204	FYZRLNMIXKEKJU-LLVKDONJSA-N	427.284	3.836	30	40	IHEB	
Cn1c(SCC(=O)NC2(C#N)CCCC2)nc2scc(-c3cccs3)c2c1=O	9691829	FHQDDCYHLARKDU-UHFFFAOYSA-N	430.580	3.768	30	40	IHEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CC(C)C)c4ncn3n2)cc1OC	13624989	PVJGTASRFFAXCV-KIBLKLHPSA-N	436.516	3.920	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)cc1	20219514	NNWXTCKGUZVPSF-JOCHJYFZSA-N	446.551	3.790	30	40	IHEB	
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCc4cccnc4)c3)c(=O)c2c1	20746075	MYQRBPFHWCMUBJ-UHFFFAOYSA-N	440.503	3.974	30	40	IHEB	
O=c1c2ccccc2nc(SC/C(O)=N/c2ncn[nH]2)n1Cc1ccc(Cl)cc1	33175287	SYBGXONDHRHVJK-UHFFFAOYSA-N	426.889	3.597	30	40	IHEB	
CCCCOc1cccc(N2/C(=N\C(=O)C(CC)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310560	DZRMXUAJPIVELE-QZDOXPCSSA-N	438.615	3.903	30	40	IHEB	
COc1cc(/C=N\c2ccccc2F)cc(I)c1OCC(=O)O	408905576	ZLGOETFPEWEKTF-UWVJOHFNSA-N	429.185	3.653	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Cl	409045664	GVQRCPUVLZRHKQ-OQLLNIDSSA-N	445.258	3.680	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)cc1OC	409208994	DWJHOHCYGYZAOI-CCNLRRDASA-N	430.526	3.697	30	40	IHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O	409287577	WUZWGIRJARAZPS-UHFFFAOYSA-N	431.246	3.778	30	40	IHEB	
C=CCn1cc(/C=C2\C(=O)N(CCOC)C(=O)N(c3ccccc3)C2=O)c2ccccc21	9264997	NOQBXKFSFLHARR-LTGZKZEYSA-N	429.476	3.853	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2	9436917	AESZQOCNTVTVDI-QHCPKHFHSA-N	442.471	3.674	30	40	IHEB	
CCOC(=O)c1c(NC(=O)COc2ccc(C#N)cc2)sc2c1CC(C)(C)NC2(C)C	15962398	XSHUBDFBAMHREK-UHFFFAOYSA-N	441.553	3.973	30	40	IHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3cccc(O)c3)ccc2O1	16807805	VDZOGMQZFIKJQK-CWTRNNRKSA-N	434.473	3.955	30	40	IHEB	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O	20154656	LSWJESNJJRTTFY-BXUZGUMPSA-N	442.855	3.967	30	40	IHEB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCCOc2ccc(C#N)cc2)cc1	22142784	HAULPWQTIOCROI-UHFFFAOYSA-N	436.489	3.619	30	40	IHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1	32503094	ONDKBGONSMTOLA-NJOYMBDGSA-N	437.631	3.570	30	40	IHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	33389812	ODDZAIPIPQVVKN-UHFFFAOYSA-N	440.481	3.935	30	40	IHEB	
C=C(C)[C@@H]1[C@H](O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]2[C@@]1(C)CCC(=O)O)C(=O)OC4	39560001	DDBYFNVMRYVEDG-VNAOELIDSA-N	444.524	3.812	30	40	IHEB	biogenic,in-vitro
N#Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)cc1	102762739	GMUJGWHJIQSGGT-FKBYEOEOSA-N	440.415	3.518	30	40	IHEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1	102856454	MFZSXZMDUVZJET-BCHZJAEDSA-N	442.855	3.849	30	40	IHEB	
CC1([C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32/C=N/O)OCCO6)OCCO1	118918200	OQYPQCQNRCWUEG-KFDAXWQRSA-N	449.588	3.562	30	40	IHEB	
C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2scc(-c3ccco3)c2c1=O	2629633	HCNMCZCVJAZXRR-UHFFFAOYSA-N	446.554	3.620	30	40	IHEB	
COc1cc2c(cc1OC)CN(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]13)CC2	8763179	YZFORQMYRJBQOB-CTOFGAMHSA-N	441.568	3.587	30	40	IHEB	biogenic
N#CCCOc1c(C(=O)NCc2ccccc2Cl)nnn1Cc1ccccc1Cl	8773577	AHVHPTPLLGVRNP-UHFFFAOYSA-N	430.295	3.856	30	40	IHEB	
O=C(COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)N[C@H](Cc1ccccc1)C(=O)O	9446741	GNMTVCBCDVXQBQ-UOIFGXKSSA-N	449.484	3.555	30	40	IHEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)c1cc(OC)c(OC)c(OC)c1	9589430	BKZNRPGLCRGZGT-UHFFFAOYSA-N	436.258	3.964	30	40	IHEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OC)c1)C1=C(CCCC1=O)N2	16959798	ZKAXYLKTNRMIRJ-KRWDZBQOSA-N	425.510	3.630	30	40	IHEB	
C=C(C)CN1CCN([C@H](C(=O)O)c2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)CC1	36357971	OZGQVRCQTFOXGV-DEOSSOPVSA-N	447.535	3.707	30	40	IHEB	
COc1cc([N+](=O)[O-])cc(/C=N/c2ncc(Br)cc2Br)c1O	38168150	ZWKMROXUDNVKFS-FZSIALSZSA-N	431.040	3.980	30	40	IHEB	
Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	101318201	GWWCTQQTHJBGBE-SBONIWPVSA-N	428.579	3.538	30	40	IHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1C	102514178	AJSGWLKXZXBYNB-MOBKVPTQSA-N	437.540	3.552	30	40	IHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1	102576618	VXSPBJODGUDQTG-IDTYTIONSA-N	443.506	3.878	30	40	IHEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102625563	UDOZYEQIDLMIDE-WOOAAIBNSA-N	449.375	3.718	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(N(C)C)cc2)cc1	102646386	NHKVFWDPGOUSBF-MOBKVPTQSA-N	432.476	3.976	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	102881466	VCJSSBYGXPPOJB-JBCNATCCSA-N	445.431	3.620	30	40	IHEB	
O=[N+]([O-])c1ccc(S(=O)(=O)O/N=C2/c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1	104138826	RJDHZFYDZZCRDJ-VXPUYCOJSA-N	425.378	3.641	30	40	IHEB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)C2CCCCC2)cc1	226063928	NJFZWPJRCXLLCR-UHFFFAOYSA-N	441.553	3.919	30	40	IHEB	
C/C(=N\OCC(=O)O[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2	8130524	YGXWQKRDENTFEA-HDFACTEJSA-N	427.497	3.873	30	40	IHEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C)o2)nc1C	9008720	YJOSUQLKNFAYFW-OAHLLOKOSA-N	442.449	3.906	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1OC	13050014	PHJFIHIVAUQXIP-FPTDNZKUSA-N	433.508	3.951	30	40	IHEB	
COc1ccc(NC(=O)COc2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)c(OC)c1	13691171	YIINUSFTDXRMSC-UHFFFAOYSA-N	439.512	3.963	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2	16754003	DHAMZXGUNOHJFT-HXUWFJFHSA-N	434.473	3.693	30	40	IHEB	
Cc1ccc([C@@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	20191313	VCYXYLKQPVBDTA-DVVDWPMLSA-N	446.547	3.695	30	40	IHEB	
C[C@]1(c2ccc(F)cc2Br)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O	58404315	BRLBYNZNYVYBBI-HXUWFJFHSA-N	441.260	3.680	30	40	IHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1F	102578325	HUKYOOMPGHYEHG-MRJHHRETSA-N	444.478	3.735	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OC)c3cccc(OC)c23)C1=O	409081304	NMGNGJNNBJBHQJ-ATVHPVEESA-N	441.505	3.815	30	40	IHEB	
C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	409146455	SUKIWTMTJBBOFT-DEDYPNTBSA-N	449.463	3.990	30	40	IHEB	
CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3C=CCC[C@@H]31)C(=O)C(=O)N2c1ccccc1	8453228	YFMCCSJZZASRKC-OUDXUNEISA-N	429.472	3.681	30	40	IHEB	
Nc1nc2n(n1)[C@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2	18200692	YKHHQHDZLASCGS-PIGZYNQJSA-N	431.374	3.768	30	40	IHEB	
CCCNC(=O)N1CCN(c2nc(Cc3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1	19708434	PSLLOACYOKFJMA-UHFFFAOYSA-N	447.583	3.637	30	40	IHEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)ccc1OCC(=O)O	409044846	DRLPVSVNRCSWPI-UHFFFAOYSA-N	439.508	3.982	30	40	IHEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)cc1	8883336	UWYFSMRQEQBTBG-UHFFFAOYSA-N	441.443	3.565	30	40	IHEB	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	9019152	MDJPLYHLSCUFHZ-OXJNMPFZSA-N	443.883	3.812	30	40	IHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1	9272133	ODESYRIDZNROLN-QFIPXVFZSA-N	437.492	3.875	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1F	16729481	QGZOMZIWMOMBLY-FQEVSTJZSA-N	430.451	3.503	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1	19633935	BPOSQZXVLJVTMY-VTGFDGEISA-N	441.524	3.650	30	40	IHEB	
COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN(C)C)ccc1O	19973989	ZDLLNMQKDPHORB-JOCHJYFZSA-N	438.524	3.548	30	40	IHEB	
C=CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(F)c2)nnc1-c1ccoc1C	23273573	LLOQUSCXTQOLKW-UHFFFAOYSA-N	430.505	3.931	30	40	IHEB	
CN1CCN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)CC1	33324483	UMLNFFSUTZRITF-UHFFFAOYSA-N	443.301	3.900	30	40	IHEB	
C=CC(C)(C)c1[nH]c2cc3c(cc2c1C[C@@H]1NC(=O)C2=CCCN2C1=O)C=CC(C)(C)O3	44606414	OFQKTZRDRXZBON-IBGZPJMESA-N	431.536	3.973	30	40	IHEB	biogenic
Cc1ccc(-c2ncc(C#N)c(=O)n2CC(=O)Nc2ccc(C)cc2Br)cc1	49006172	AEOFDRINGGJION-UHFFFAOYSA-N	437.297	3.800	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOC)cc1OC	102536633	LUINIVKSXCVPHM-YDJIHCHBSA-N	445.899	3.815	30	40	IHEB	
N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3[N+](=O)[O-])C2=O)cc1	102762742	GMUJGWHJIQSGGT-FDFHNCONSA-N	440.415	3.518	30	40	IHEB	
C=CCc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)cc(OC)c1O	409202387	QGPJFLDYXDTIDV-XYGWBWBKSA-N	445.527	3.526	30	40	IHEB	
Brc1cc(Br)c(N(C[C@H]2CO2)C[C@H]2CO2)c(Br)c1	3122828	MODMUHZSYIODLE-IUCAKERBSA-N	441.945	3.578	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1	3352727	RGYGTNMMWWYPBP-UHFFFAOYSA-N	437.433	3.795	30	40	IHEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2C[C@H]2CCCO2)cc1	6498326	WMEVSMOTXCGVSV-MZRWVFLLSA-N	439.537	3.835	30	40	IHEB	
COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1)(C1=C(O)CC(C)(C)CC1=O)C(F)(F)F	8846510	SWBGCBRJKPFWEU-SFHVURJKSA-N	433.810	3.745	30	40	IHEB	
COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)c1	12418756	MTMXXIJDHNAUHI-MDZDMXLPSA-N	432.455	3.827	30	40	IHEB	
Cc1ccc([C@@H](NC(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c2ccccc2)cc1C	13020713	CXDXIJCZLCUZGG-VWLOTQADSA-N	447.560	3.701	30	40	IHEB	
C=CCN(C(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O)c1nc(-c2ccccc2)cs1	14723618	CKJDTMBYLPKYBQ-WAIKUNEKSA-N	438.553	3.830	30	40	IHEB	
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O	19558279	VJOZRJLJTJQAEQ-ILBGXUMGSA-N	448.563	3.557	30	40	IHEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	102512403	IDMOOUSEWBNUML-GHNGSUTGSA-N	444.281	3.736	30	40	IHEB	
COc1ccc(/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)cc1OC	2271086	QEBJOJSQHPKZHU-LSFURLLWSA-N	427.258	3.540	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OC)c1	4019583	PSXZVRXTUAXLTB-OYHNWAKOSA-N	437.492	3.633	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccco1	5799452	QCKKSCFLERTINX-JBCNATCCSA-N	426.513	3.830	30	40	IHEB	
C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccc1	8397370	OMAAUTZVNRYPJR-LTNVFZTJSA-N	445.342	3.763	30	40	IHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	9329181	COMOZBGSDIJSGD-JOCHJYFZSA-N	438.524	3.711	30	40	IHEB	
Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)n2)s1	12790777	HHZFYBGHRIINRT-UHFFFAOYSA-N	432.552	3.624	30	40	IHEB	
COc1cc2c(cc1O)CCN(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]13)[C@@H]2C	12867692	LKNRIAFOBSDUTE-LOQSIKSVSA-N	441.568	3.847	30	40	IHEB	biogenic
Cc1sc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(C#N)c1C	14018204	SVHCXFNYFBTCBC-AWEZNQCLSA-N	437.974	3.929	30	40	IHEB	
CC[C@H](C)c1ccc(S(=O)(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1	31584321	SQZDSOOTUTXNEM-KRWDZBQOSA-N	437.569	3.751	30	40	IHEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1	102800275	WRHRYLDKCZSFHV-FPUHYBSFSA-N	442.855	3.849	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccccc1	102877263	NFLDQAUQLGNALL-WOOAAIBNSA-N	427.570	3.914	30	40	IHEB	
CCOC(=O)C/C(=C/c1ccc(N(C)C)cc1)C(=O)c1c(O)c2ccccc2n(C)c1=O	104807750	KWRAIMDILVKRRM-VKAVYKQESA-N	434.492	3.530	30	40	IHEB	
C#CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC	409284936	VRLXGKDPNVJRIU-UHFFFAOYSA-N	440.297	3.624	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OC(C)=O	409323641	OVOMAILOIIBKDP-UHFFFAOYSA-N	428.286	3.919	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2sc(CC)cc2c1=O	641595	DMFVSVYOQZZQPZ-UHFFFAOYSA-N	445.566	3.954	30	40	IHEB	
N#Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2-c2ccccc2)cc1	3534022	YJDDHQIIZHZCAJ-UHFFFAOYSA-N	443.448	3.846	30	40	IHEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21	8927789	XRYGKQKUHCTVHK-QTOANSKZSA-N	445.446	3.961	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1Cl	8980947	LCEBJBKPNRWBFO-SELCWUDQSA-N	434.945	3.784	30	40	IHEB	
C[C@@]12C(=O)N(/N=C/c3cccc(Cl)c3Cl)CC(=O)N1CCc1c2[nH]c2ccccc12	9034096	LDUSRQJLHXNCEZ-JRASGKOJSA-N	441.318	3.951	30	40	IHEB	biogenic
CN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(Br)cc2)C3=O)CC1	20519015	GVNFJEJUECQBFG-UNOMPAQXSA-N	429.314	3.518	30	40	IHEB	
CN(CCOc1ccccc1F)C(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1	30586770	KKUHOXIFMCDTNW-UHFFFAOYSA-N	438.459	3.699	30	40	IHEB	
CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCc1ccc(OC)c(OC)c1	100163140	QJALYSBZRMRGKT-BUVRLJJBSA-N	438.484	3.705	30	40	IHEB	
COc1cc(N2CCCC2)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409280269	IXCKWSKPRDLXDA-UHFFFAOYSA-N	441.329	3.958	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccccc1Cl	409344740	GUCBDPFSESIWCP-UHFFFAOYSA-N	441.944	3.778	30	40	IHEB	
CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2376124	CWXKNLMBUHBABM-FQEVSTJZSA-N	429.524	3.907	30	40	IHEB	
COc1cc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3nc(C)nn32)cc(OC)c1OC	9129234	UTWASNBXQDVRBE-YEJXKQKISA-N	436.468	3.621	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc([N+](=O)[O-])cc1	9186821	JGSUBLGYALSIKV-YDJIHCHBSA-N	441.484	3.650	30	40	IHEB	
Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1	9665908	ZQLVLAXOSXSNDO-UHFFFAOYSA-N	433.464	3.974	30	40	IHEB	
C[C@H](OC(=O)c1ccccc1C(=O)N(C)C1CCCCC1)C(=O)NC1(C#N)CCCCC1	9959434	QNOXQNGOHRFUNY-SFHVURJKSA-N	439.556	3.979	30	40	IHEB	
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccs2)c([N+](=O)[O-])c1	25227531	NYYDIDWOSOBMMQ-YBFXNURJSA-N	446.466	3.601	30	40	IHEB	
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1	35325457	CUGUPAGGQUXVRY-UHFFFAOYSA-N	426.325	3.645	30	40	IHEB	
CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)o2)ccc1Cl	101021067	QTNNZWDVTWFJTO-QSHMKGEKSA-N	438.867	3.918	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Cl)cc2)cc1	102798920	AZESUJOLMNYFNN-JXQDGVRSSA-N	427.884	3.949	30	40	IHEB	
Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)c1	222694332	QPWOSLQRQOCLAO-UHFFFAOYSA-N	435.505	3.993	30	40	IHEB	
C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224817184	OSAAQQJAAQBYND-UHFFFAOYSA-N	427.906	3.756	30	40	IHEB	
C=CCOc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1	408610425	QSOLUHOTNMCNJB-UHFFFAOYSA-N	429.325	3.963	30	40	IHEB	
Cc1c(/N=C(\S)NC(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C	641706	YYYQCDATCIICKT-UHFFFAOYSA-N	445.342	3.594	30	40	IHEB	
C=CCc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(OC)c1OC	1416547	UBSDFAMRRKJYCZ-AQTBWJFISA-N	440.546	3.979	30	40	IHEB	
C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3OC)C2=O)cc1	1857340	PWQJNARLLAUJTF-AQTBWJFISA-N	426.519	3.806	30	40	IHEB	
N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1N	3252521	JUPACESLRSRSFU-UHFFFAOYSA-N	448.939	3.992	30	40	IHEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1	8972243	WGXJDZBMJUHQTQ-HXUWFJFHSA-N	428.448	3.893	30	40	IHEB	
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1-c1ccncc1	9318291	SFTROQALGXESQH-UHFFFAOYSA-N	425.514	3.623	30	40	IHEB	
Cc1ccc(-n2c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc2N2CCCC2)cc1	12564433	UFOFKXCYBNDRIB-HTAPYJJXSA-N	426.590	3.711	30	40	IHEB	
N#Cc1ccc(S(=O)(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1	14730763	OIPMAMRBTABADD-UHFFFAOYSA-N	428.517	3.949	30	40	IHEB	
Cc1ccc(C(=O)[C@@H]2C(c3ccccc3OCC#N)=NO[C@@]23C(=O)Nc2ccccc23)cc1	15972136	YATTZYRYRHPMLV-BKMJKUGQSA-N	437.455	3.978	30	40	IHEB	
C#CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(C)(=O)=O)ccc21	100875474	AUPOVMAQWCMENI-MNDPQUGUSA-N	445.374	3.849	30	40	IHEB	
C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(O)cc1O	105468163	CZDFJSDMIKFSEB-FYJGNVAPSA-N	442.453	3.643	30	40	IHEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218064224	RSCHRVIRICTKQC-LQWHRVPQSA-N	435.929	3.742	30	40	IHEB	
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC#N)cc2)cc1	226079624	GQUJHALCBVWPKN-UHFFFAOYSA-N	447.560	3.933	30	40	IHEB	
COCc1c(Br)c(C)n(CC(=O)Nc2c(C)cc(C)cc2C)c(=O)c1C#N	409368182	OLIBRLNBNCZQGJ-UHFFFAOYSA-N	432.318	3.501	30	40	IHEB	
N#Cc1ccc(C(S(=O)(=O)Cc2ccccc2)S(=O)(=O)Cc2ccccc2)cc1	1566675	VZANKWFBLKTCAJ-UHFFFAOYSA-N	425.531	3.787	30	40	IHEB	
O=C(O)c1ccccc1N/N=C(/N=N/c1cc(S(=O)(=O)O)ccc1O)c1ccccc1	5226294	VSSGEDASAZNGHS-MTCNYLKESA-N	440.437	3.895	30	40	IHEB	
C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nncs1	9303649	DIWSOEPXDGAARS-UHFFFAOYSA-N	442.570	3.504	30	40	IHEB	
Cc1cc2oc(=O)cc(COC(=O)C3CCN(/C=C/C(=O)C(F)(F)F)CC3)c2cc1C	11345774	KWUZXKARSXZNLC-VMPITWQZSA-N	437.414	3.810	30	40	IHEB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1	12361002	KDKMYALTFOFWHE-KXBFYZLASA-N	443.594	3.845	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)cc1F	16736582	JADFCNALQFHNMA-HXUWFJFHSA-N	439.443	3.601	30	40	IHEB	
N#Cc1cc(C#N)c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nc1N	23936951	PHXOOYCCXAZNEK-HNNXBMFYSA-N	434.506	3.532	30	40	IHEB	
COc1ccc(/C=C/c2nc(C#N)c(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)o2)cc1OC	32123816	VASYNMNEYBQYJV-IIMRFPQDSA-N	444.491	3.519	30	40	IHEB	biogenic
COc1ccc(-n2cnnc2SCC(=O)Nc2cccc(C#Cc3ccccn3)c2)cc1	32908481	LEHVUGDDOUZKEM-UHFFFAOYSA-N	441.516	3.802	30	40	IHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)cc1	100200024	XJZVAJBZILSCMI-NWQYLCQOSA-N	430.460	3.510	30	40	IHEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccccc2)nc1C	102882004	UGSHFDRODWZOQF-IBOXJLQUSA-N	438.461	3.848	30	40	IHEB	
CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1	408795527	LLDJAGDMTDBRRI-JBFWGNJVSA-N	440.477	3.561	30	40	IHEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC	408989744	LVTTWJDKBZCZCJ-UNOMPAQXSA-N	426.494	3.837	30	40	IHEB	
C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(OCC)c2)C1=O	409070920	PKVSOSPDSBIGRH-MDWZMJQESA-N	442.287	3.534	30	40	IHEB	
C=CCOc1c(Br)cc(/C=C\c2nc(O)c([N+](=O)[O-])c(O)n2)cc1OCC	409326461	BWVYAIUBKPRDGY-WAYWQWQTSA-N	438.234	3.692	30	40	IHEB	
COc1ccccc1OCC(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1	10429799	GSPOOWYSPMPLLV-UHFFFAOYSA-N	425.485	3.661	30	40	IHEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccccc1)c1ccc(Cl)cc1	12874115	OYWDWQQITMOAPJ-LJQANCHMSA-N	426.929	3.877	30	40	IHEB	
C=CCn1cc(CN2CCC[C@@](C[C@@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)O)C2)c(C)n1	13997725	VUYUDIDMLKQTLW-URXFXBBRSA-N	440.519	3.767	30	40	IHEB	
COc1ccc(Br)cc1/C=C/C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	14246662	KKZRTYGQJOVVPC-RMKNXTFCSA-N	440.341	3.687	30	40	IHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC	15012296	IQJRGXRLYDKUSI-WJDWOHSUSA-N	428.897	3.745	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20310019	TZWUIZXLHLUMFL-JOCHJYFZSA-N	438.524	3.548	30	40	IHEB	
C[C@H]1CCc2c(sc(NC(=O)c3nc(-n4cnnc4)ccc3Br)c2C#N)C1	21721205	JRWLUCUNKGZYHY-JTQLQIEISA-N	443.330	3.735	30	40	IHEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	23816321	WXPFHOWQONZYNK-ZDUSSCGKSA-N	437.853	3.775	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1[C@@H](C)NC(=O)c1ccccc1	33618320	QISRTJLOGQPFJU-OAHLLOKOSA-N	439.516	3.825	30	40	IHEB	
CCn1cc(-c2cc(C(F)(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)c(C)n1	252484309	FUEFRBXBTAFLPG-HCBMXOAHSA-N	446.359	3.892	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)ccc1O	408742161	PULGSYKCTAHAKH-MHWRWJLKSA-N	443.322	3.715	30	40	IHEB	
Cc1cc(NS(=O)(=O)c2cccc(CC#N)c2)n(-c2cccc(Br)c2)n1	619462537	HSQZGIRWWPYUAX-UHFFFAOYSA-N	431.315	3.810	30	40	IHEB	
Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1	1278053	GEKKKLLQWWQQEB-LGJNPRDNSA-N	444.495	3.523	30	40	IHEB	
CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCC2)SC1=S	2246111	OGRCFGATKKZOSV-GPLLRDDGSA-N	430.599	3.555	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl	8817323	MLZBFGCGYPBIKP-IBGZPJMESA-N	432.904	3.780	30	40	IHEB	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c2C#N)C1	9952140	YTSJGSCLDZLRNF-CQSZACIVSA-N	442.585	3.964	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1Cl	17145556	VLXGEFLSPPNMQZ-IBGZPJMESA-N	432.879	3.628	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20308952	SVHMBMOQQVXVOL-FQEVSTJZSA-N	444.915	3.584	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20310016	TZWUIZXLHLUMFL-QFIPXVFZSA-N	438.524	3.548	30	40	IHEB	
Cc1ccc(-c2cc3c(=O)n(C/C(N)=N/OC(=O)c4ccccc4Cl)ccn3n2)c(C)c1	98212439	RPPPAGGUZKMPOY-UHFFFAOYSA-N	449.898	3.562	30	40	IHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccccc2)nc1C	102859478	QQGNYCZXZJXBGW-IDTYTIONSA-N	440.502	3.926	30	40	IHEB	
COc1cc2c(cc1OC)CN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]31)CC2	105381577	RVNNKVFSKICXBT-SZZFRQEQSA-N	441.568	3.589	30	40	IHEB	biogenic
C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1)S(C)(=O)=O	225146082	MHNNXVZJINOSNP-UHFFFAOYSA-N	445.566	3.848	30	40	IHEB	
Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225669075	FLFCPSJQPUYWHA-VIZSFHNOSA-N	429.538	3.706	30	40	IHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3CC(C)C)C2=O	524730914	BZFHORYHMDCMDQ-MNDBLIDSSA-N	447.915	3.716	30	40	IHEB	biogenic
CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3C=CCC[C@@H]31)C(=O)C(=O)N2c1ccccc1	8453226	YFMCCSJZZASRKC-CUVVAGTFSA-N	429.472	3.681	30	40	IHEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc4ccccc34)cc2C1=O	9702003	LUUVUURJIOHLJW-OAHLLOKOSA-N	428.444	3.806	30	40	IHEB	
C=CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3Cc2ccc3c(c2)OCO3)cc1OC	12419314	DCARVGRKSAJUEY-QGZVFWFLSA-N	433.464	3.708	30	40	IHEB	
Cc1ccc(/N=C2\NN=C(c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CS2)cc1C	12608844	MJTMZFUFTBFYNL-HNNXBMFYSA-N	428.583	3.742	30	40	IHEB	
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20219454	GZDFHLBITJUOEG-OAQYLSRUSA-N	426.488	3.753	30	40	IHEB	
CC(C)CNC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)cc2)C1=O	409217864	XRSZHRXVLIKRIQ-NHDPSOOVSA-N	449.532	3.946	30	40	IHEB	
N#Cc1ccc(S(=O)(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Cl	1666169651	BSOYNYPVKXXWJT-UHFFFAOYSA-N	448.810	3.529	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	6282470	YSRVQPIYDLKJHU-QFIPXVFZSA-N	447.491	3.569	30	40	IHEB	
COc1cc(/C=C2\Oc3c(ccc(OCC(=O)OC(C)C)c3C)C2=O)cc(OC)c1OC	8789524	DJKMNIMQGOTBSM-NVMNQCDNSA-N	442.464	3.967	30	40	IHEB	biogenic
C=CCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(F)cc1	9464760	AJFCAQOPIASBBM-HXUWFJFHSA-N	438.528	3.962	30	40	IHEB	
CC1([C@@H]2CC[C@H]3[C@H]4CC[C@@H]5CC6(C/C(=N\O)[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)OCCO6)OCCO1	12660895	NAEYIXYMDLDGKL-USJVNZKJSA-N	449.588	3.562	30	40	IHEB	biogenic
C=CCOc1ccc(/C=C/C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)cc1	12884227	QBWPUPAMPMETBZ-KVDXNUTJSA-N	445.519	3.709	30	40	IHEB	
N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccco1)N1CCOCC1	35671674	SNJJAXBEQUGZTC-SFHVURJKSA-N	428.876	3.857	30	40	IHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101309380	HWHRNPAXQMGYDI-YMYHBSLRSA-N	448.997	3.801	30	40	IHEB	
COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1O	409072668	KGTSNVIFDDDROY-UHFFFAOYSA-N	445.899	3.942	30	40	IHEB	
CCOc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1	869381	VROXQGBWZGITIS-UHFFFAOYSA-N	449.532	3.985	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1	1004104	VRVGFTVNGHLKSH-UHFFFAOYSA-N	449.985	3.830	30	40	IHEB	
CCN(CC)c1ccc(/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)c(O)c1	2633135	GEQFHAZYVMBHRU-WGBQGACBSA-N	446.454	3.641	30	40	IHEB	
COCCN1C(=O)CS/C1=N\c1c(C)nn(Cc2ccc(Br)cc2)c1C	2732396	OASRQJKYEGZAOX-ZZEZOPTASA-N	437.363	3.520	30	40	IHEB	
COC(=O)c1ccccc1NC(=O)C[C@H]1S/C(=N\N=C(/C)c2ccc(C)cc2)N=C1O	8385499	NIFISQYFINLEOK-VBYICHLGSA-N	438.509	3.962	30	40	IHEB	
N#CCCNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1	12521976	GBLCGKIWMSRJRH-UHFFFAOYSA-N	433.324	3.758	30	40	IHEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1	13736398	COOJQRLPBYEGNV-IBGZPJMESA-N	441.871	3.807	30	40	IHEB	
N/C(=N\OC(=O)COc1ccc2ccccc2c1Br)c1cccc([N+](=O)[O-])c1	13957804	FKSZRQLSGOWGSV-UHFFFAOYSA-N	444.241	3.753	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1	20132205	RYDVOZCPAJIIEG-QFIPXVFZSA-N	438.524	3.624	30	40	IHEB	
CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1	31392534	GRMDKKJYMUDEJO-WCWDXBQESA-N	439.428	3.814	30	40	IHEB	
C#CCN(C[C@H]1CCCO1)C(=O)N[C@@H](C)c1cccc(NC(=O)Cc2ccccc2F)c1	72268218	SDXSVHFEDGWATC-PGRDOPGGSA-N	437.515	3.892	30	40	IHEB	
CC(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302150	XESCLIQMONKLCG-SFEJASTKSA-N	428.579	3.654	30	40	IHEB	
N#Cc1c(/C=C\c2cc([N+](=O)[O-])ccc2Cl)c(C(=O)O)nn(-c2ccc(F)cc2)c1=O	409195798	QMVBANHEQCLQJJ-XFSBKJJWSA-N	440.774	3.673	30	40	IHEB	
NC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl	409293452	IGISDULUMBKWAV-UHFFFAOYSA-N	438.915	3.844	30	40	IHEB	
CCCNC(=O)C1CCN(C(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)CC1	552777045	PGIOWZWJRCVIIZ-UHFFFAOYSA-N	430.980	3.583	30	40	IHEB	
Cc1cc(C(=O)Nc2ccc(C#N)c(F)c2)cc(S(=O)(=O)N2CCC(C)CC2)c1C	1274875872	OBVSAXFYVHHNIT-UHFFFAOYSA-N	429.517	3.987	30	40	IHEB	
Cc1ccc(Nc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(-n3nc(C)cc3C)n2)cc1	8456370	GROADNWJUIWKQA-WYMPLXKRSA-N	442.483	3.901	30	40	IHEB	
C=CCN(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)Cc1ccc(Cl)s1	8728002	FAXUOHNVNOLMFQ-UHFFFAOYSA-N	442.006	3.587	30	40	IHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OC)cc3C)cc21	9171441	FXUDXOIVXYGYBI-UHFFFAOYSA-N	430.526	3.742	30	40	IHEB	
COc1cc(Cl)c(C)cc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N	13568726	MAZLLCADOIRINS-UHFFFAOYSA-N	435.914	3.868	30	40	IHEB	
C=CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)c1ccc(Cl)cc1	13956009	KVENZXACLJITOT-UHFFFAOYSA-N	433.946	3.730	30	40	IHEB	
COc1ccc(/C=N/Nc2nc(-c3ccc4c(c3)CCCN4S(C)(=O)=O)cs2)cc1	20672895	IFLBVGGJYUJGAI-LPYMAVHISA-N	442.566	3.977	30	40	IHEB	
C=CCn1c(SCc2nnc3n(C)c(=O)c4ccccc4n23)nnc1C1CCCCC1	22038298	PNFYJAKRJOSRHM-UHFFFAOYSA-N	435.557	3.699	30	40	IHEB	
Cc1ccc(NC(=O)N2CCCN(c3nc4cc5c(cc4cc3C#N)OCO5)CC2)cc1	35292134	QUJPHUWGNSEZIC-UHFFFAOYSA-N	429.480	3.888	30	40	IHEB	
N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4cccc(Cl)c4)CC3)c2c1	40267239	GBCGCMQGIFOCNS-QFIPXVFZSA-N	438.915	3.667	30	40	IHEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	102604812	ISLHRHZWFSGYIO-SJYAKKJOSA-N	448.997	3.964	30	40	IHEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1	102651424	LHDNKMRQLHZVIW-ZFGYKHQWSA-N	440.927	3.647	30	40	IHEB	
O=C1/C(=N/Nc2ccccc2)c2ccccc2N1CN1CCN(c2ccccc2F)CC1	207509547	ZOBJXRQCJRIKRN-ZZIIXHQDSA-N	429.499	3.768	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)NCCCOCC)cc1)S(=O)(=O)c1ccc(C)cc1	224479048	JZQBUQQACHZLRA-UHFFFAOYSA-N	430.570	3.528	30	40	IHEB	
CC1([C@@H]2CC[C@@H]3[C@H]4CC[C@H]5CC6(C/C(=N/O)[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)OCCO6)OCCO1	253501260	NAEYIXYMDLDGKL-CCVOZPASSA-N	449.588	3.562	30	40	IHEB	
CCOC(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)cc1	408883073	SZHFSGVUMQQTKL-AFUMVMLFSA-N	433.464	3.770	30	40	IHEB	
N#Cc1c(-c2ccccc2)nc2n(-c3ccccc3)nc(C(=O)Nc3ccccc3)n2c1=O	624443	SHJVNRUZJLVVGY-UHFFFAOYSA-N	432.443	3.671	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(OC)c(OC)c1	9065146	HSJMTMJJKYSAFH-NHFXJNLRSA-N	444.553	3.529	30	40	IHEB	
COc1ccccc1/C=C/C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1	9463999	NRCJHRQGTNSAQQ-ZHACJKMWSA-N	433.464	3.822	30	40	IHEB	
N=C(O)CSC1=Nc2ccccc2C2=N[C@@H](CC/C(O)=N/Cc3ccccc3)C(=O)N12	20642830	UCRMJHYFBFLZOE-KRWDZBQOSA-N	435.509	3.850	30	40	IHEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1	102800277	WRHRYLDKCZSFHV-ISYIFQNYSA-N	442.855	3.849	30	40	IHEB	
C#CCOc1c(Br)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC	408820380	XLPDJSBOYVNBEU-VXLYETTFSA-N	449.217	3.732	30	40	IHEB	
COc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O	1846475	RJKMUFMGQJIABV-FOKLQQMPSA-N	425.363	3.915	30	40	IHEB	
O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	8396720	AJZKSELTLQEITL-UHFFFAOYSA-N	429.151	3.910	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccccc2C#N)cc1Br	34689438	JUHISACXIRMGDY-FOKLQQMPSA-N	447.358	3.726	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)c2cc[nH]n2)C1	72391209	AMSVBNMNWZXSOX-DEOSSOPVSA-N	434.565	3.906	30	40	IHEB	
CC1(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1nc(C#N)c(C#N)nc12	100198462	KHIUKANLVXRDOT-RBZFPXEDSA-N	427.386	3.912	30	40	IHEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102625568	UDOZYEQIDLMIDE-LFVOPCPISA-N	449.375	3.718	30	40	IHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3cccs3)ccc2O1	1019940	VXQFKJGCCBCXHX-ZSOFBXJNSA-N	425.506	3.829	30	40	IHEB	
Cc1cccc(C)c1-n1c(S[C@H](C)C#N)nnc1-c1cccc(S(=O)(=O)N(C)C)c1	2657691	XBEJWEQPAVADNL-MRXNPFEDSA-N	441.582	3.806	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cccnc1	8996685	CSMRKJLGVHNMBT-HOGKFDNTSA-N	437.540	3.632	30	40	IHEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1	9354317	OWWZMYDFKQCXJP-HJPURHCSSA-N	449.503	3.800	30	40	IHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	9411238	PZGYSYLSHVZRCI-JOCHJYFZSA-N	438.524	3.567	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccc(F)cc2)cc1	9850614	KRRWRCSHEKMOEM-PUCVJYRNSA-N	442.468	3.822	30	40	IHEB	
CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S	11614266	HWEIJTONBOOPPV-JVVDOCDTSA-N	444.626	3.801	30	40	IHEB	
COC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)c2)c1	12631428	IQDYCZUOTQWUCT-UHFFFAOYSA-N	448.500	3.632	30	40	IHEB	
Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCN([C@H](C#N)C(C)C)CC3)c2Cl)cc1	78802989	RXLFMGXVMWHVMS-DGSRBQDKSA-N	439.991	3.907	30	40	IHEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1	102532112	OCQOMNWYJMMNQV-AYWGPLOBSA-N	436.552	3.939	30	40	IHEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102873862	VGNYXMPIMQNEPA-SBXHHDGASA-N	448.563	3.954	30	40	IHEB	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C[C@H]5O[C@@]54[C@@H]3CC[C@]2(O)C1	118930135	SMEFDRPJDZWFRJ-HROLVQTLSA-N	442.552	3.944	30	40	IHEB	
Cc1c[nH]c(=O)n(CC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1=O	118931455	GLHUWGJRJNAWME-WWMZEODYSA-N	438.568	3.562	30	40	IHEB	
C=CCOc1cccc(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1	222376311	JAILCDHCAQAPIL-UHFFFAOYSA-N	447.513	3.653	30	40	IHEB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccccc1	226072140	OOIOJBHDERBMHG-UHFFFAOYSA-N	449.532	3.904	30	40	IHEB	
C=CCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	1888994479	JNBRGRJWPCEDAU-LBZGMPNKSA-N	447.660	3.666	30	40	IHEB	
Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O	1256528	QTDDSZIPZCQXFI-RPPGKUMJSA-N	442.504	3.746	30	40	IHEB	
Cc1cc(C)n2nc(SCC(=O)N(CCC#N)c3cccc(C(F)(F)F)c3)nc2n1	3352090	NNLLONLTYYMCSQ-UHFFFAOYSA-N	434.447	3.799	30	40	IHEB	
COc1cc2c(cc1OC)CN(CC(=O)Nc1sc3c(c1C#N)CCCCC3)CC2	8394105	HJPHAUDSEMSKCF-UHFFFAOYSA-N	425.554	3.903	30	40	IHEB	
CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2	9494375	MBHSXBNWLBGUBS-PIGZYNQJSA-N	425.510	3.954	30	40	IHEB	
COC(=O)CC(=O)[C@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118936572	SHZXWBIEVZGEHK-LTDZOEBDSA-N	430.541	3.761	30	40	IHEB	
Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1C	408589838	NBRRWXBHJWDECA-UDODIVKSSA-N	432.480	3.842	30	40	IHEB	
CCCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12	6150938	AZIKTCOCBTVCRT-JFLMPSFJSA-N	429.528	3.645	30	40	IHEB	
CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Br)c1OCC(=O)N(C)C	16043703	RLDZXQIMZYIIMN-BJMVGYQFSA-N	448.313	3.917	30	40	IHEB	
C[C@@H](/N=C1\SCCN1C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1	16044394	KTCYRAKQJHGFHZ-LBNMDVIHSA-N	443.594	3.777	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2	16753587	LPWDMNIVWBWKFZ-QFIPXVFZSA-N	428.444	3.631	30	40	IHEB	
C#CCOc1ccc(CN2CCC(c3cc(C(F)(F)F)n4ncnc4n3)CC2)cc1OC	19550149	LKDYOQVBGZROFG-UHFFFAOYSA-N	445.445	3.543	30	40	IHEB	
COc1ccc(Br)cc1/C=C1\Oc2c(ccc(O)c2CN2CCOCC2)C1=O	20519285	VGPSMDNLPSWLCM-ODLFYWEKSA-N	446.297	3.612	30	40	IHEB	
CCOC(=O)c1sc(/N=C(\O)CN2CCC(Cn3cnc4ccccc43)CC2)nc1C	36708905	FPPDBWXFFADTOS-UHFFFAOYSA-N	441.557	3.978	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccccc2OC)[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O	72351707	SWJDTWIHNZIAHG-DEOSSOPVSA-N	441.531	3.839	30	40	IHEB	
CCN1C(=O)[C@@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972837	BIJPAVZCALRXLG-QFPXGYFVSA-N	439.356	3.830	30	40	IHEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC)ccc1O	102510993	RXTRTZKOAGKTQP-YDJIHCHBSA-N	445.899	3.903	30	40	IHEB	
C[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103550677	ONGHYEJNIVIJGS-VTTZKGQBSA-N	445.003	3.987	30	40	IHEB	
CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	222869478	JWQIDFSRSPNWOQ-UHFFFAOYSA-N	425.554	3.890	30	40	IHEB	
CC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccc(C#N)cc2)c2c(OC(C)(C)C)n[nH]c2C[C@@]1(C)O	226760151	QAVITJVFLRRINX-WVMBUTMQSA-N	425.529	3.856	30	40	IHEB	
COC(=O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)C2=O	524730837	YYVVDFJGEUOZAV-SOFYTKRASA-N	445.427	3.827	30	40	IHEB	biogenic
COc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)c(C#N)cc2c1	1354663	RMDLXLYRGZTSIO-UHFFFAOYSA-N	434.521	3.682	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/C(Br)=C/c2ccccc2)nc1	9981091	RJPZBTAXVFTVKQ-WMODRVCGSA-N	437.363	3.946	30	40	IHEB	
COc1cccc(-n2c(=O)c3ccccc3n3c(SC[C@H](C#N)CCC#N)nnc23)c1	15240978	GMITZJVHKRGTKL-HNNXBMFYSA-N	430.493	3.578	30	40	IHEB	
COc1ccc(-c2nc3n(n2)[C@H](c2cccc(OC)c2OC)C2=C(CCCC2=O)N3)cc1	16954862	OWJWJIUYOOBGPW-OAQYLSRUSA-N	432.480	3.993	30	40	IHEB	
COc1ccc2[nH]cc(/C=C3/C(=O)c4ccccc4S(=O)(=O)N3Cc3cccnc3)c2c1	32046744	CHOOUOYATCGTIA-JJFYIABZSA-N	445.500	4.000	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2OC)c1	85945440	MIHYFJKFXFOODO-QFIPXVFZSA-N	447.491	3.569	30	40	IHEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nc(C)c(C)s2)[C@@H]1c1cccnc1	102736005	AJPSSKNTPHJDLA-SELCWUDQSA-N	439.468	3.929	30	40	IHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)cc1	107916448	GJAVPBRFYSLHML-MDNXXNMWSA-N	430.460	3.654	30	40	IHEB	
CN1C[C@@H](C(=O)Nc2cccc(Cl)c2)OC2(CCN(Cc3cccc(C#N)c3)CC2)C1	306135742	OZMXJXPLCPYNBG-QFIPXVFZSA-N	438.959	3.516	30	40	IHEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O	408797184	BQVYDRLBJQZOHF-SFQUDFHCSA-N	441.281	3.989	30	40	IHEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1	1180421	PBXDYABHCGRYPZ-UHFFFAOYSA-N	436.533	3.601	30	40	IHEB	
CCCC[C@H]1CC(=O)O[C@@]1(C)C(=O)C[n+]1cc(Br)cc(Br)c1	1867922	OEVAQCVDGBUIEX-MEDUHNTESA-N	434.148	3.580	30	40	IHEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1	6073565	SAAACIBMNISGNO-UHFFFAOYSA-N	449.580	3.622	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc(OC(C)C)cc1	6785153	GQNXQXCOHQVUOP-JBCNATCCSA-N	426.513	3.830	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc1OC	9271263	KZQAXPGGOIUPRJ-YDJIHCHBSA-N	444.553	3.529	30	40	IHEB	
COc1ccc(/C=N/n2c(O)nc3c([nH]c4ccc(F)cc43)c2=O)cc1CN1CCCCC1	13548919	OKFBNJOKKWKIEF-LGJNPRDNSA-N	449.486	3.599	30	40	IHEB	
C=CCn1c(-c2ccc(OC)cc2)nn(CN(C)Cc2ccc(C(=O)NC)cc2)c1=S	14246922	BLWSFHQXAJAPNI-UHFFFAOYSA-N	437.569	3.725	30	40	IHEB	
O=[N+]([O-])c1ccc(N/N=C2C(=N\Nc3ccc([N+](=O)[O-])cn3)\C=Cc3ccccc3\2)nc1	17302362	SBDWCCOPFXPIGR-CHNVPMJHSA-N	430.384	3.604	30	40	IHEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC	19634071	DAIJOSSJNOMPFD-KSWFMABOSA-N	441.524	3.650	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)s1	21583544	FSKPKFSTWKRVKM-UHFFFAOYSA-N	432.552	3.869	30	40	IHEB	
C=CCc1cc(OC)ccc1OC[C@H](O)CN1CCN(Cc2ccc(Cl)cc2)CC1	26919805	RINPIUUVIMKCAD-JOCHJYFZSA-N	430.976	3.635	30	40	IHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	102583325	PROCOEZRDPNTEA-GHNGSUTGSA-N	425.397	3.725	30	40	IHEB	
C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	408816696	VDOJLFZRMSQYCL-XSFVSMFZSA-N	443.415	3.979	30	40	IHEB	
CCN1C(=O)C(=CNc2c(C#N)c(C)c(C)n2C2CCCCC2)C(=O)N(CC)C1=S	6550756	RTKICMYATFLRNJ-UHFFFAOYSA-N	427.574	3.773	30	40	IHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1	10009726	ULMVMFWCSCYYSW-UHFFFAOYSA-N	441.534	3.717	30	40	IHEB	
C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1S[C@@H](C)C(=O)N1CCNC1=O	25709166	JWEJHMGBJWROJD-INIZCTEOSA-N	443.573	3.507	30	40	IHEB	
C=CC(C)(C)c1[nH]c2cc3c(cc2c1C[C@H]1NC(=O)[C@@H]2CCCN2C1=O)C=CC(C)(C)O3	31161081	GKEMOLJYROWHLA-UXHICEINSA-N	433.552	3.848	30	40	IHEB	biogenic,in-vitro
C=CCn1c(-c2ccccc2OC)nn(CN2CCN(C(=O)c3ccccc3)CC2)c1=S	33034040	GHKGCNQQVVRJCQ-UHFFFAOYSA-N	449.580	3.691	30	40	IHEB	
O=c1cc(CN2CCN(c3cccc(Cl)c3)CC2)occ1OC/C(O)=N/C1CCCC1	56949820	QDUGRFWHEYHZAS-UHFFFAOYSA-N	445.947	3.893	30	40	IHEB	
N/C(=N/OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1CN1CCCCC1	58157152	LVMYQLMWJMTDGY-UHFFFAOYSA-N	445.907	3.510	30	40	IHEB	
C#CCNC(=O)c1ccccc1NC(=O)c1cc(Br)c(Br)s1	58312864	TVSDMOSGXQXWHE-UHFFFAOYSA-N	442.132	3.888	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1	102520726	OLLYEWXPXUHWMU-MRJHHRETSA-N	426.488	3.598	30	40	IHEB	
C=CCOc1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1	218296906	INNUUSISPBFNPU-UHFFFAOYSA-N	429.325	3.963	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(C)cc3)o2)cc1	408789580	MOOFHWQZRCHOAE-AFUMVMLFSA-N	433.464	3.770	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1OC	409069998	MNVUZEAWROTCJZ-RVDMUPIBSA-N	426.856	3.752	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C1=O	409076634	BIWKIERIWSKJQK-WJDWOHSUSA-N	441.461	3.603	30	40	IHEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1	662246	JDPCIBBAUGXNEA-JEBJBBSMSA-N	429.473	3.593	30	40	IHEB	
CCCCCCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O	1775420	LLVVIIXPRHDGGV-UHFFFAOYSA-N	430.568	3.613	30	40	IHEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1F	6155963	VCPRVIHAABSKBX-NQIIRXRSSA-N	431.485	3.517	30	40	IHEB	
O=C(CCCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35349161	DLANYLCDZHELOO-UHFFFAOYSA-N	442.566	3.728	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1cc(=O)n2cc(C)ccc2n1	89666017	HYIDFNQEVNOBJR-UHFFFAOYSA-N	449.536	3.660	30	40	IHEB	
Cc1ccc(S(=O)(=O)/N=C2/C=C(Br)C(=O)c3ccccc32)cc1[N+](=O)[O-]	102628631	WXXHOYNVGBSMMN-CYVLTUHYSA-N	435.255	3.556	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1	102882086	ADHMRXRNLTYXOU-SELCWUDQSA-N	446.297	3.526	30	40	IHEB	
COCC/N=c1/scc(-c2ccc(F)cc2)n1/N=C/c1c(OC)cc(OC)cc1OC	103372161	HRMVEWPJWDEUDX-IJDKKADPSA-N	445.516	3.811	30	40	IHEB	
CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1C	408588874	KIAAKNLLNDBRPU-GSBKWPRFSA-N	445.519	3.802	30	40	IHEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1	408590199	OAGCDGCRPIHUGZ-CVWKSKFMSA-N	426.476	3.972	30	40	IHEB	
COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OCC#N)C(=O)O)o2)c1	408634160	ROSIVLKTKAUSNZ-WQRHYEAKSA-N	439.449	3.874	30	40	IHEB	
N#CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c2ccccc21	409232487	IOGBXHZSDKKJJE-VXLYETTFSA-N	434.452	3.979	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccc2c(c1)OCO2	9290060	GPWKYTCHIQOPSO-UHFFFAOYSA-N	430.436	3.869	30	40	IHEB	
C=CCn1c(SCc2nc3ccsc3c(=O)[nH]2)nnc1[C@@H]1COc2ccccc2O1	9730398	HDVPRNRIYLDRHM-HNNXBMFYSA-N	439.522	3.567	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1	19928832	URNAGMHVIXJDLH-NRFANRHFSA-N	426.488	3.673	30	40	IHEB	
Cc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20308945	KBWSAEKCGARADP-HXUWFJFHSA-N	428.916	3.884	30	40	IHEB	
Cc1ccc(/N=C(\N)NC2=N[C@@H](CC(=O)Nc3cc(Cl)cc(Cl)c3)C(O)=N2)cc1	22607483	PDROGIQWKGBPSK-HNNXBMFYSA-N	433.299	3.561	30	40	IHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C	33540215	IGTKTIGTBIUKDV-DLBZAZTESA-N	430.574	3.839	30	40	IHEB	
Cc1oc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1S(=O)(=O)N1CCCC1	40266865	IZDVFALYONEMEB-UHFFFAOYSA-N	426.498	3.554	30	40	IHEB	
N#CCCSc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	95944758	PPFVUIRSFXGITL-SFHVURJKSA-N	433.530	3.623	30	40	IHEB	
N#CCCSc1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	95944759	PPFVUIRSFXGITL-GOSISDBHSA-N	433.530	3.623	30	40	IHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102862401	FCZMUYAANBJMGC-MRJHHRETSA-N	429.432	3.920	30	40	IHEB	
NC(=O)COc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O	254488890	MVKHTTRYCXYQQK-UHFFFAOYSA-N	438.443	3.556	30	40	IHEB	
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2cnn(C)c2)CC1	257338969	YZQQFZLOYKGCCV-UHFFFAOYSA-N	429.568	3.609	30	40	IHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1	409045917	JUMGDWRKGZQFOC-GDMQDLFXSA-N	443.459	3.561	30	40	IHEB	
COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c([N+](=O)[O-])cc1OC	409172090	HDJDHZLMMBUHKO-QGMBQPNBSA-N	425.422	3.720	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1	409342320	DFSJAQZWMMLIOD-OAHLLOKOSA-N	439.516	3.825	30	40	IHEB	
N#Cc1c(N)n(CCOC(=O)c2cccc(Br)c2)c2nc3ccccc3nc12	2298338	WNBNWGPEJCANAH-UHFFFAOYSA-N	436.269	3.658	30	40	IHEB	
CCOC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OCC)/C(=N/Nc2ccccc2)C[C@]1(C)O	8435060	DLNWQENGZDNWIT-BFPNQNEUSA-N	438.524	3.752	30	40	IHEB	
COc1ccc(N(CC(=O)Nc2cccc(C#N)c2)CC(=O)Nc2cccc(C#N)c2)cc1	9117686	ZJCYIBGBTFUCRT-UHFFFAOYSA-N	439.475	3.522	30	40	IHEB	
C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3CC)C2=O)cc(OCC)c1O	9311403	PFKMIAYMCCOEGR-AQTBWJFISA-N	436.533	3.913	30	40	IHEB	
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1	9428730	NXJRHVBQBNVSBW-GOSISDBHSA-N	433.291	3.708	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c(O)c1	20309617	IDNPQEOMYDTPMY-JOCHJYFZSA-N	438.524	3.664	30	40	IHEB	
O=S(=O)(/N=C(\O)[C@H]1C[C@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2	64790659	NSXHSKPGMWKDRF-GJZGRUSLSA-N	438.299	3.669	30	40	IHEB	
N#CCCCS(=O)(=O)N(Cc1ccccc1)C[C@H](O)c1ccccc1C(F)(F)F	96006744	WDYLDBAJNIZGBF-IBGZPJMESA-N	426.460	3.875	30	40	IHEB	
C=CCn1c(CCCC)nnc1S[C@@H](C)C(=O)NCCc1ccc(OC)c(OC)c1	408560092	AJEHMHRBAZENNN-INIZCTEOSA-N	432.590	3.663	30	40	IHEB	
COC(=O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC	409095704	IFZUJXINWBQXTI-LSFURLLWSA-N	427.335	3.620	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1Cl	3005478	BTKFEBFMBMMLRM-AHEVQNHNSA-N	428.293	3.993	30	40	IHEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O	9519025	MUZFODUOSXBSPY-UHFFFAOYSA-N	443.507	3.807	30	40	IHEB	
C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@H](C(C)=O)c3ccccc3)nc21	12364010	BNYCMYZSRAXWRQ-HXUWFJFHSA-N	431.521	3.704	30	40	IHEB	
COc1ccc(CCNC(=NC(=O)Nc2ccccc2)Nc2nc(C)cc(C)n2)cc1OC	12661182	LNSHVYDROJNBPY-UHFFFAOYSA-N	448.527	3.943	30	40	IHEB	biogenic
O=C(/C=C/c1ccccc1Br)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	15887085	ZHFFIJTWMMKZGJ-ZHACJKMWSA-N	448.342	3.572	30	40	IHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1ccc(F)cc1	20308971	YOEOLRXNRMKUKF-IBGZPJMESA-N	432.879	3.715	30	40	IHEB	
COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3SCCC#N)CC2=O)c(OC)c1	95953427	HELDDEZCLHANEI-HNNXBMFYSA-N	425.510	3.701	30	40	IHEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O	409126445	OZCWWCVDTTVVFE-LICLKQGHSA-N	443.843	3.915	30	40	IHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)cc1Cl	409203274	WWIRCLVRLOHKRB-IIMQCXAKSA-N	432.929	3.789	30	40	IHEB	
CCOC(=O)c1nnn(/N=C\c2ccccc2C)c1OCC(=O)c1ccc(Cl)cc1	8711570	DTYUWKCBLLKIQX-FMCGGJTJSA-N	426.860	3.561	30	40	IHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1	9329180	COMOZBGSDIJSGD-QFIPXVFZSA-N	438.524	3.711	30	40	IHEB	
C=CCn1c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc21	9670040	LZIALEJBKAUEDP-UHFFFAOYSA-N	429.567	3.536	30	40	IHEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)cc1	12418694	HPUGMFRQVNVORA-FMIVXFBMSA-N	428.492	3.996	30	40	IHEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CN(C)S(=O)(=O)c1cccs1	19627747	DJTUUBQPZKZWGD-ZPHPHTNESA-N	444.003	3.594	30	40	IHEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(C)C)c1	32507970	XYKCPPUWHCKSGQ-WNJSPFFUSA-N	442.606	3.963	30	40	IHEB	
CC1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2C#N)CC1	36627864	TZVBDVVKIUWVAJ-KRWDZBQOSA-N	428.558	3.870	30	40	IHEB	
O=[N+]([O-])c1ccc(N/N=C/[C@H]2C=CC(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])=CC2)nc1	100217957	FUHZCEFAYTXAAR-QDBSGRMGSA-N	426.345	3.743	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1	102495026	SQMXIGKVDIRNCA-MOBKVPTQSA-N	446.507	3.579	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCC	409062761	AMKXVXJFXMXNIF-CPNJWEJPSA-N	436.464	3.585	30	40	IHEB	
CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC6(C/C(=N\O)[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)OCCO6)OCCO1	1565537472	NAEYIXYMDLDGKL-FJCQTRGGSA-N	449.588	3.562	30	40	IHEB	
CCCCOC(=O)c1ccc(/N=C2\C=C(N3CCOCC3)C(=O)c3cccc(O)c32)cc1	2214581	IUIMRKJHDFZSIF-LHLOQNFPSA-N	434.492	3.882	30	40	IHEB	
CCOc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1	4763477	KUZRGNMDRJPKED-XWRIVVANSA-N	441.524	3.650	30	40	IHEB	
N#Cc1c(N)n(-c2ccc3ccccc3c2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12	8926123	COJYMZJDEVOPGB-UHFFFAOYSA-N	425.364	3.997	30	40	IHEB	
N#Cc1cnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nc1N	9949859	GLMRAFNRYOVOOP-CYBMUJFWSA-N	426.552	3.523	30	40	IHEB	
Cc1cc(OCC(=O)O/N=C(\N)c2ccc(OC(F)(F)F)cc2)ccc1Br	13609878	SFALYJCVYKTTPT-UHFFFAOYSA-N	447.207	3.899	30	40	IHEB	
C=CCN1C(=O)c2ccc(C(=O)NC[C@H](c3cccs3)N3CCC(C)CC3)cc2C1=O	14515185	NZQOTSVWQPZKCX-HXUWFJFHSA-N	437.565	3.733	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1F	15228442	GYNYCLXIHBSWGC-HXUWFJFHSA-N	430.451	3.503	30	40	IHEB	
COc1cc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)ccc1O	20059049	VHNIPJLMLBJSJQ-ZLOXQWCVSA-N	433.508	3.957	30	40	IHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1ccccc1F	20308987	AVFPCUDRISVYNV-LJQANCHMSA-N	432.879	3.715	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1	35898375	YDPREGGQZUTJRB-AJQWGZMRSA-N	441.524	3.650	30	40	IHEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2nc(O)c3oc4ccccc4c3n2)CC1	36821980	BDXDUSFYHZCLMV-UHFFFAOYSA-N	442.435	3.523	30	40	IHEB	
C=CCn1ncc(CN2CCC(C[C@@H]3CC(c4cccc(F)c4)=NO3)(C(=O)O)CC2)c1C	72389719	XGRALLKTVBPGCQ-NRFANRHFSA-N	440.519	3.767	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102868202	FPCNXUNSLVMWRO-YDJIHCHBSA-N	434.448	3.935	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1	102883196	WBWHEVSYFGHFLO-GHNGSUTGSA-N	430.298	3.826	30	40	IHEB	
Cc1ccccc1-n1nc(C(=O)O)c(/C=C\c2cc([N+](=O)[O-])ccc2Cl)c(C#N)c1=O	409196829	YCBUXLZDPOQAEX-VURMDHGXSA-N	436.811	3.843	30	40	IHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1O	1185212	BOQZYUUQMGOPNZ-YVLHZVERSA-N	426.856	3.839	30	40	IHEB	
C=CCOc1ccc(C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1	27663528	WPQSNRKKQCUBCW-MRXNPFEDSA-N	437.920	3.873	30	40	IHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)c1ccccc1	32639211	XKPICDOASFVRRL-WQYFOXNASA-N	441.361	3.909	30	40	IHEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OC	408765002	YKKBTTUPAZXBAO-CAOOACKPSA-N	425.195	3.729	30	40	IHEB	
C#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O	409082199	RONKTFZUBRQSNZ-KWZJRMENSA-N	438.368	3.841	30	40	IHEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N[C@@H](C)c1ccccc1	409332833	RZPZAJSJNIIQCU-SFHVURJKSA-N	449.580	3.672	30	40	IHEB	
N#CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O	2479240	OVJAGUQCCDMYLM-UHFFFAOYSA-N	444.468	3.623	30	40	IHEB	
CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CC)cc1	13424094	CFANRNIXWPWOAB-FNWSHLARSA-N	441.509	3.764	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1OC	17251024	VUSUVUMIZPQJCG-NRFANRHFSA-N	425.481	3.707	30	40	IHEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)c1	20234349	PFTKERJZANWJQA-JOCHJYFZSA-N	438.524	3.624	30	40	IHEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(Br)cc2)c2ccccc21	20722858	OETQSRAWMOAJRU-QFIPXVFZSA-N	447.292	3.892	30	40	IHEB	
Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)c(C)c1	100918923	ZDEFGJQIAADEPK-XLNRJJMWSA-N	429.519	3.688	30	40	IHEB	
COc1cccc(/C=N/N2C(=O)c3ccccc3C2=O)c1OCc1ccc(C(=O)O)cc1	409184310	KIDDSBXZSUZMMQ-DHRITJCHSA-N	430.416	3.603	30	40	IHEB	
COC(=O)[C@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1	1531383563	LFNIKAIMADBSCT-GNYKCMPYSA-N	427.460	3.886	30	40	IHEB	
C=CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC	2486975	SZWVTWKTRMMXOM-FQEVSTJZSA-N	430.526	3.862	30	40	IHEB	
COc1ccccc1-n1c(SCC(=O)Nc2ccc(C#N)cc2)nc2ccccc2c1=O	2652987	WIUFJZXKTBVGJQ-UHFFFAOYSA-N	442.500	3.997	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCC3	3267036	YWAKDFZJCDWSFX-UHFFFAOYSA-N	426.519	3.836	30	40	IHEB	
COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4OC)CC3)o2)c1	12418766	AYSDVVJWEJVWQD-ZHACJKMWSA-N	444.491	3.696	30	40	IHEB	
C=CCN(C(=O)COCc1nc2ccccc2c(=O)[nH]1)c1nc(-c2ccccc2)cs1	12823510	DAILSPFCRQISGL-UHFFFAOYSA-N	432.505	3.782	30	40	IHEB	
COc1cc(/C=N/N=C2/C(=O)Nc3ccccc32)ccc1OCC(=O)Nc1ccc(C)cc1	13148815	WPYHQBRNMNTZQI-VULFUBBASA-N	442.475	3.796	30	40	IHEB	
C=CCn1c(SC[C@H](O)COc2ccc(F)cc2)nnc1[C@@H]1COc2ccccc2O1	32750915	TYGXPOWONFEQSF-UZLBHIALSA-N	443.500	3.648	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	100231407	SNWXRRXECORCIY-WEMFWSFBSA-N	437.839	3.895	30	40	IHEB	
Cc1ccc(/N=C2\SCCCN2C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1Cl	100893830	KDFQUEVPQUPMMR-GJWFUJORSA-N	433.961	3.777	30	40	IHEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC	408781796	DSONOGWJJNXTDO-KGENOOAVSA-N	444.487	3.719	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc3c(c2)OCO3)C1=O	409005480	FAGFTTLRNINPIR-WQRHYEAKSA-N	437.473	3.585	30	40	IHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	2055217	IMHWUVHNQQRERU-LJQANCHMSA-N	449.931	3.848	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1OC	6177267	PHJFIHIVAUQXIP-PEBXRYMYSA-N	433.508	3.951	30	40	IHEB	
COc1ccc(/C=N/n2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1COc1ccccn1	9161080	DZSXYVPJZVIPGF-KVSWJAHQSA-N	443.438	3.882	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)c(OC)c2)cc1	9272955	LUSQQUXHQXZVEY-OAQYLSRUSA-N	435.432	3.781	30	40	IHEB	
COC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(OC)c1	9402899	DIDKYIVBTAOQDM-HQTCEHPBSA-N	427.526	3.690	30	40	IHEB	
Cc1ccc([C@H](NC(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c2ccccc2)cc1C	13020715	CXDXIJCZLCUZGG-RUZDIDTESA-N	447.560	3.701	30	40	IHEB	
C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2c(C)nn(C)c2C)cc1OC	13057528	SJPHOUJRWMVUBR-XMZCSZCVSA-N	439.556	3.831	30	40	IHEB	
O=C(C[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)NC1=O)Nc1ccc(F)cc1	13714771	LUFOHOFZDQCYST-LKKXKRCMSA-N	449.305	3.539	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccnc1	20330198	GJFACDHDAATRFU-HXOBKFHXSA-N	449.551	3.715	30	40	IHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1	102891396	JYCOZDSOIAFOAQ-MRJHHRETSA-N	425.481	3.639	30	40	IHEB	
C=CCc1cc(/C=C2\NC(=S)N(CC)C2=O)cc(OC)c1OCc1ccccc1C#N	409006737	LBOGMCKERKDBBX-NDENLUEZSA-N	433.533	3.952	30	40	IHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	800380	VZEZEMYEROMHNG-NRFANRHFSA-N	435.476	3.738	30	40	IHEB	
COc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1	2395840	APSFAESWBKVVAX-UHFFFAOYSA-N	449.484	3.738	30	40	IHEB	
C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@@H]1CC(=O)Nc1cccc(C(=O)OCC)c1	9288088	VUKJIDNZHMTXHN-FQEVSTJZSA-N	435.480	3.524	30	40	IHEB	
CC(=O)c1ccc(NC(=O)CN2CCN(c3nc(C(C)C)c4c(c3C#N)CCC4)CC2)cc1	9410294	DQZAMBIAKKRVSN-UHFFFAOYSA-N	445.567	3.529	30	40	IHEB	
CCN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)C[C@@H]1COc2ccccc2O1	13010364	UFLHDQVJOFMCTF-MRXNPFEDSA-N	425.554	3.989	30	40	IHEB	
N#Cc1c(N2CCN(CC(=O)Nc3ccccc3)CC2)nc(-c2ccccc2)c2c1CCC2	13608910	XNPRIYZLGCLFOM-UHFFFAOYSA-N	437.547	3.870	30	40	IHEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101309938	QBYQUIDVRSIYTO-GGKZWNHUSA-N	448.997	3.801	30	40	IHEB	
C=CCOc1c(Br)cc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc1OC	408631530	KBKMGQBFBQFOGR-JYRVWZFOSA-N	427.276	3.932	30	40	IHEB	
CC[C@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1OC	409354705	BJBUYWFMYNGTST-LBPRGKRZSA-N	446.301	3.933	30	40	IHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc([N+](=O)[O-])ccc1O	1531144829	PODCSFZVYHGGEH-FBHDLOMBSA-N	445.273	3.953	30	40	IHEB	
CC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)C1	1776011384	ZLDGCNVJLNOXNX-LJQANCHMSA-N	428.540	3.748	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F	9007767	RGDKCFSWJLCDPR-MRJHHRETSA-N	426.488	3.598	30	40	IHEB	
CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccc(OC)c3)cc2)s1	9010242	SDWNUUVDCFOPLZ-QXMHVHEDSA-N	444.538	3.718	30	40	IHEB	
C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2[N+](=O)[O-])C1	9493153	FNIWRMKYTDOWGE-HOTGVXAUSA-N	436.468	3.744	30	40	IHEB	
C#CCN1C(=O)[C@@]2(c3cc(Br)ccc31)c1[nH]c3ccccc3c1CCN2C(C)=O	13635569	IKEFLAFXOTVNSW-HSZRJFAPSA-N	448.320	3.558	30	40	IHEB	
CCC(CC)C(=O)N1CCN(c2ccc(C(=O)Nc3cccc(C#N)c3)cc2[N+](=O)[O-])CC1	32829807	DCIWQQIWGDKBHE-UHFFFAOYSA-N	449.511	3.804	30	40	IHEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316555	JFUPLRZHPCTSRQ-ANUZPMASSA-N	428.579	3.654	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)c1	102575666	KTJBPSLKZWPMGX-SXWSKBOKSA-N	445.547	3.956	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)N[C@H](C)CCC)cc1)S(=O)(=O)c1ccc(OC)cc1	260565329	MBUIDNXJRQHPID-GOSISDBHSA-N	430.570	3.991	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c([N+](=O)[O-])c1	409319898	NHWRFYPSDAXJRY-UHFFFAOYSA-N	431.246	3.608	30	40	IHEB	
COc1ccc(/N=C2\C(=O)N3c4c(cc(OC)cc42)C(CN2CCOCC2)=CC3(C)C)cc1	618255953	CGOYBQPNNFZRFO-VYIQYICTSA-N	447.535	3.679	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1	872720	BMSSSBXCJNONFD-MZNJEOGPSA-N	449.503	3.944	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(F)c3)S2)cc1	12469353	CHNJASYDKNWQBP-UEAMBXKFSA-N	443.500	3.983	30	40	IHEB	
CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)Cn2c(N)nc(C#N)c2C#N)cc1	32810182	TYIYUKZIJUSZRI-UHFFFAOYSA-N	436.859	3.692	30	40	IHEB	
N#Cc1c(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)sc2c1CCC2	34854088	FCBGZKFTXPMXJZ-UHFFFAOYSA-N	434.487	3.888	30	40	IHEB	
C#CCN(C[C@@H]1CCCO1)C(=O)N[C@H](C)c1cccc(NC(=O)Cc2ccccc2F)c1	72268217	SDXSVHFEDGWATC-GCJKJVERSA-N	437.515	3.892	30	40	IHEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]1c1ccccc1	100914870	PRXFMTTUJTWQJI-XUVXKRRUSA-N	434.423	3.515	30	40	IHEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccccc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1	100914874	YHNAOFDLFSVMGF-JBACZVJFSA-N	430.460	3.684	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1cccs1	100974379	WQYUILDINJTTGQ-OSWCTPNJSA-N	435.508	3.504	30	40	IHEB	
CCNC(=S)N/N=C/c1ccc(OCc2cccc(C(=O)O)c2)c(Br)c1	107561053	ZGJUNPXNGLKQAT-UFFVCSGVSA-N	436.331	3.544	30	40	IHEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1	218224030	BVQFFRJVCHXGGN-BJLQDIEVSA-N	448.338	3.770	30	40	IHEB	
COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCCCCC1	408693402	SATSYLQDKAYMEW-UHFFFAOYSA-N	427.526	3.578	30	40	IHEB	
O=C1C(Br)=CC(=NS(=O)(=O)c2ccc(Cl)cc2)C=C1Br	828907	XFRFRBHFJVILMJ-UHFFFAOYSA-N	439.512	3.610	30	40	IHEB	
C=C(CO)C[C@@H](CC(=C)CCS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	1586951	UXQBTNUFIITBHP-JOCHJYFZSA-N	434.579	3.578	30	40	IHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br	2889035	OJOZXRPKVJYYHJ-GDNBJRDFSA-N	445.244	3.819	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	9070582	YAFIXOHEFZYUAX-QFIPXVFZSA-N	431.492	3.950	30	40	IHEB	
COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1ccccc1	9365131	DZWRILNVBVPKIB-UHFFFAOYSA-N	439.566	3.744	30	40	IHEB	
COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1	9428504	FTISBJZTPWAPSN-YZNZPZSRSA-N	431.901	3.717	30	40	IHEB	
CCOC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3	9487818	WMGUBAFEIWVNSU-UHFFFAOYSA-N	437.525	3.851	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CCCC2)n(-c2cccc(F)c2)c1C	9716978	JTUHUCSDMMJKMA-UHFFFAOYSA-N	439.520	3.937	30	40	IHEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	9958324	NWAACWSVVUEVQT-MRXNPFEDSA-N	443.297	3.674	30	40	IHEB	
C=CCN(CC=C)C(=O)Cn1c([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21	12062188	NUZNUHLVEOJESN-HXUWFJFHSA-N	446.526	3.892	30	40	IHEB	
Cc1nc(SCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C#N)c(C)c1C	12533085	GZOKZYXANBYDDG-UHFFFAOYSA-N	449.502	3.733	30	40	IHEB	
CCOc1cc([C@@H]2N=C(NC#N)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	16688190	UXWVIWNAEGEDME-QFIPXVFZSA-N	449.467	3.506	30	40	IHEB	
CCc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20101039	VHAQDAGMPLAUAM-NRFANRHFSA-N	440.565	3.611	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(SC)cc1	33936409	UYCIPTOEAMTISB-QHLBDZCJSA-N	429.538	3.585	30	40	IHEB	
N#Cc1ccc(OC2CCC(NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1	95920896	MCMCBDOVNWSRNM-UHFFFAOYSA-N	448.548	3.783	30	40	IHEB	in-vitro
Cc1cccc(NC(=O)CN2C(=O)/C(=N/Nc3ccccc3[N+](=O)[O-])c3ccccc32)c1	100488449	DVOKUPKHVNUUFK-XTCLZLMSSA-N	429.436	3.705	30	40	IHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(O)(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@]132	100772190	SEFBXNOHHRTZSK-KHCBCUFXSA-N	439.596	3.581	30	40	IHEB	biogenic
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1C[C@@H]1CCCO1	102864701	STKCCUIIKBQJLB-ZYNFKTDBSA-N	427.884	3.949	30	40	IHEB	
COc1ccc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1S(=O)(=O)N1CCCCC1	222917227	MBQPKBUZHWDPBA-UHFFFAOYSA-N	439.537	3.677	30	40	IHEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(Cl)ccc3N1[C@H]2C(=O)c1cccc(OC)c1	248136071	MXSBLONLZBEEEB-MYGLTJDJSA-N	448.906	3.603	30	40	IHEB	
Cc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1CC(N)=O	1531384794	LTMAIXJZNXFFBM-RWPZCVJISA-N	435.487	3.694	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)o2)cc1	4312199	ALIRXFGENJHZGR-JBCNATCCSA-N	426.513	3.750	30	40	IHEB	
COc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2	13568626	DXDOUAXFBQHRBU-YOEHRIQHSA-N	437.492	3.725	30	40	IHEB	
COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1	13691042	FXUXAJIEDUQZJZ-IBGZPJMESA-N	435.505	3.942	30	40	IHEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)C3CC3)[C@@H]2c2ccc(F)cc2)cc1OC	16839820	WDSCKWCDNXPTFD-NRFANRHFSA-N	425.456	3.760	30	40	IHEB	
Cc1ccc(S(=O)(=O)N/N=C/C2=Cc3cc(Cl)cc(Cl)c3OC2)cc1[N+](=O)[O-]	36843702	IVHVHZYFUOXJDC-DNTJNYDQSA-N	442.280	3.950	30	40	IHEB	
Cc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@H]34)CC2)cc1C	61997759	SIYYOCXGINPJHS-XXCXBFEJSA-N	438.612	3.952	30	40	IHEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccs1	102752728	PWUWHPYCJHYJJW-IDTYTIONSA-N	431.470	3.682	30	40	IHEB	
CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](OC(C)=O)C[C@@]12C	253616899	VWUYCCFTZNMQOR-MDYXMDKASA-N	444.499	3.597	30	40	IHEB	
N#C[C@@H]1C2=C(CCCC2)S[C@H]1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	408741422	PREOJHRYJAPVSM-VUKGCYATSA-N	444.969	3.815	30	40	IHEB	
O=C(O)COc1cccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)c1	408748901	IWPBTYIETZJSPE-VIZOYTHASA-N	433.829	3.603	30	40	IHEB	
C=CCOc1c(Br)cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1OCC	409039211	QWUKSRNNUWSEBD-UVTDQMKNSA-N	425.348	3.832	30	40	IHEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(F)cc2)c([N+](=O)[O-])c1	9096816	WHLGCQIWWKZPGO-LPYMAVHISA-N	444.444	3.989	30	40	IHEB	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1	9359269	KQHXENJUAYRPLZ-IBGZPJMESA-N	429.538	3.633	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1	9425215	VNNGBSSBCACMOT-JOCHJYFZSA-N	447.443	3.838	30	40	IHEB	
CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C(C)=C1C(=O)c1ccccc1	12402692	JLBXNFOKAYFPFV-JOCHJYFZSA-N	430.426	3.665	30	40	IHEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1	13725006	GLRKREPVAGOYSQ-FQEVSTJZSA-N	435.867	3.917	30	40	IHEB	
CC(/C=C/c1ccc(N(C)C)cc1)=N/NC1=NC(=O)C[C@@H](C(=O)Nc2ccccc2)S1	15974238	LXJDVBHBNQEQDG-KJWAHISUSA-N	435.553	3.758	30	40	IHEB	
C=CCn1c(SCC(=O)N[C@H]2CCOc3ccccc32)nnc1-c1ccccc1OC	27369501	RDNRYLZDHXDCNA-SFHVURJKSA-N	436.537	3.872	30	40	IHEB	
C#CCOc1ccc(CN2CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC2)cc1OCC	57760510	XSPIZJSMLCGPPK-UHFFFAOYSA-N	444.535	3.622	30	40	IHEB	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]([C@@H](C#N)C(N)=O)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1	118920563	HYBIAAFEZDJSJS-HEDRAZTASA-N	440.584	3.937	30	40	IHEB	
O=C(O)c1ccc(Cn2cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c3ccccc32)cc1	409407677	NOXDZPMKRKATPX-HTUUBCJYSA-N	439.471	3.529	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc(OC)c(OC)c1	4541046	MWFIKSOJEHLUMY-NRFANRHFSA-N	425.481	3.545	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c(OC)c1	6177254	NNMYVNOKKPKWFA-QKFKETGDSA-N	433.508	3.951	30	40	IHEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccccc2OCC(=O)OC)C1=O	8395910	QTPBQECHJJMGGY-AQTBWJFISA-N	439.489	3.782	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2cccs2)cc1	8817456	LQKMOLBBIOPLAP-NHFXJNLRSA-N	428.554	3.910	30	40	IHEB	
CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2	9494377	MBHSXBNWLBGUBS-APPDUMDISA-N	425.510	3.954	30	40	IHEB	
C=CCN1CCN(C(=O)c2nccn2C)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19291154	XSPCTSFUGAOUJL-NRFANRHFSA-N	446.526	3.556	30	40	IHEB	
CCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2	19634102	FJJFLTUHASQRSS-ZKYUUJBMSA-N	441.524	3.650	30	40	IHEB	
C=CCOc1c(I)cc(CNCCN(CC)CC)cc1OCC	19922814	GRVSPGCYJDUDSL-UHFFFAOYSA-N	432.346	3.686	30	40	IHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1	137471648	OKVQXVAYKDDNCZ-KIOZCILKSA-N	429.488	3.780	30	40	IHEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1	218485311	AOZDPYHNPVWDSO-AWEZNQCLSA-N	438.933	3.707	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3OCC)C2=O)cc(OCC)c1O	409242575	OUEGLHDXCKZCPG-GHRIWEEISA-N	436.464	3.585	30	40	IHEB	
COc1ccc(OC)c(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)c1	1355005	MALKKXFYWLGPTL-UHFFFAOYSA-N	437.477	3.626	30	40	IHEB	
CCn1cc([C@H]2C(C(=O)c3ccc(Cl)s3)=C(C(F)(F)F)Nc3ncnn32)cn1	2806277	QWXIETBDWJKBTF-LBPRGKRZSA-N	428.827	3.924	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc(OC(C)C)cc1	6785282	GQNXQXCOHQVUOP-MRJHHRETSA-N	426.513	3.830	30	40	IHEB	
O=C(O)CSc1ccc([S@@](=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]	9580894	WPGKJTLTRPYTTE-SANMLTNESA-N	429.291	3.670	30	40	IHEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(OC)c(S(=O)(=O)NC2CC2)c1	10022756	LUQUWBCLJHIYEP-UHFFFAOYSA-N	440.974	3.679	30	40	IHEB	
COc1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)c2c1	12659731	IIQOLWFLRVBOEA-HSJJXXALSA-N	438.568	3.836	30	40	IHEB	biogenic
COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2F)cc(OC)c1OC	13568507	GFFFOCPGMKUVHI-CZUORRHYSA-N	425.456	3.856	30	40	IHEB	
CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)S1	15223733	GLQPOJLCAHNXMX-YBEGLDIGSA-N	445.294	3.775	30	40	IHEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1	24050249	QLIRQTOIOHSHCQ-UHFFFAOYSA-N	447.505	3.709	30	40	IHEB	
CCOC(=O)c1sc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)c(C#N)c1C	32697749	VIWPIOKUCCFEMI-UHFFFAOYSA-N	430.511	3.721	30	40	IHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H]1CCCc2ccccc21	32777060	MANRKVSGJZEXHC-OAQYLSRUSA-N	439.629	3.778	30	40	IHEB	
C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C[C@@H](O)COc1ccc(C#N)cc1)OCCO3	32900871	HHNPPGPJEGHUBY-AZUAARDMSA-N	434.536	3.958	30	40	IHEB	
Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O	36020652	YIWZYOJKSYXBMF-ZMOGYAJESA-N	430.420	3.780	30	40	IHEB	
Cc1cc(C)n(Cc2cccc(/C(N)=N\OCC(=O)N(C)Cc3ccc(Cl)s3)c2)n1	57995692	RCEUCANESCRBEM-UHFFFAOYSA-N	445.976	3.559	30	40	IHEB	
COc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)NCCC#N)cc1	69892865	CDVYFFWLGKRFIM-SDXDJHTJSA-N	441.487	3.917	30	40	IHEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101309968	DBTCSWWANGOOKC-WEIAAZMQSA-N	428.579	3.538	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2Cc2cccnc2)c1	102751835	PGWCDWLIBGTHBA-HOGKFDNTSA-N	448.450	3.860	30	40	IHEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1	102805272	PBBRZNSHVSPRNY-HOGKFDNTSA-N	431.467	3.909	30	40	IHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102883620	BWPBBGBQRSHPKH-MRJHHRETSA-N	434.448	3.935	30	40	IHEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(OCC)c1OC	205795428	GZESVGZJCCUUCN-XMHGGMMESA-N	444.553	3.871	30	40	IHEB	
CC[C@@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409341700	FFNFJDLVLUPNGF-GFCCVEGCSA-N	446.301	3.933	30	40	IHEB	
CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)NCCSCc1ccccc1C#N	8718891	JPNSSSATECTNLL-HXUWFJFHSA-N	431.508	3.640	30	40	IHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2F)cc1	9241027	IIQGJPJARNVJRG-MOBKVPTQSA-N	440.515	3.988	30	40	IHEB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N/N=C\c3cc(Br)ccc3O)cc21	13590578	VICHZCSQCBNIDR-UYOCIXKTSA-N	448.248	3.773	30	40	IHEB	
COCc1cc(C)nc(N/N=C\c2cc(OC)c(OCC#N)cc2Br)c1C#N	30738752	UVJSCTPNUJIFLY-RMORIDSASA-N	444.289	3.528	30	40	IHEB	
C=CCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21	100874820	ZHMCMABLFFMEAY-ATJXCDBQSA-N	429.567	3.575	30	40	IHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1	102932519	OVRZEWSEIOLBNL-GHNGSUTGSA-N	430.298	3.826	30	40	IHEB	
C#C[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3[C@H](OC(C)=O)C[C@]21C	6074021	IRONMSIMOFXUGZ-QVIYTQOKSA-N	438.520	3.945	30	40	IHEB	
COc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O	8396012	SAFOJKMWXHIUDH-LYSBZVQKSA-N	430.457	3.920	30	40	IHEB	
CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	9065933	BJJQQYNADLBUMX-KUHUBIRLSA-N	429.494	3.610	30	40	IHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)c1	13732063	WUZFGOKHFGHUTR-MRXNPFEDSA-N	443.506	3.708	30	40	IHEB	
N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1	15674240	LAAXWWPWNFDFTH-AEFFLSMTSA-N	430.386	3.815	30	40	IHEB	biogenic,in-vitro
C=CCN1CCN(C(=O)c2nccn2C)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19291155	XSPCTSFUGAOUJL-OAQYLSRUSA-N	446.526	3.556	30	40	IHEB	
COc1ccc(/C=C2\Oc3c(CN4CCCC4)c(O)cc(C)c3C2=O)c(OC)c1OC	20590409	CLFMYSXGZPUXSA-UNOMPAQXSA-N	425.481	3.938	30	40	IHEB	
C=CCN1CCN(C(=O)Cc2cccc(F)c2)[C@H](Cc2ccccc2-c2ccncc2)C1=O	72351353	PZDWSZZFMDWQCX-RUZDIDTESA-N	443.522	3.898	30	40	IHEB	
O=C(/C=N/c1c2ccccc2nc2ccccc12)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	72408208	CMKKKQIYPVTQRC-SHXOUDANSA-N	436.515	3.940	30	40	IHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	102668433	NUYDBNSIIXYZLT-ANUZPMASSA-N	449.642	3.715	30	40	IHEB	
COCCN1C2=C(C(=O)CCC2)C(c2ccc(OC)c([N+](=O)[O-])c2)C2=C1CCCC2=O	409035368	PRGVLLDWJRWLOB-UHFFFAOYSA-N	426.469	3.663	30	40	IHEB	
C=CCSc1nnc([C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)n1CC	3125380	YEMOWHUBOFASBF-LJQANCHMSA-N	446.573	3.978	30	40	IHEB	
Cc1sc(NC(=S)NC(=O)c2ccccc2I)c(C#N)c1C	8831549	DTZHVTJWDUHKTA-UHFFFAOYSA-N	441.319	3.968	30	40	IHEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccco2)c([N+](=O)[O-])c1	9540595	RSOZLNXUMSWRQE-DEDYPNTBSA-N	430.442	3.833	30	40	IHEB	
N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCC2	10186806	HJKFVVKFCDHGJI-UHFFFAOYSA-N	435.596	3.599	30	40	IHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC(C)C	19633978	BCXXITKLCFHEPT-ZKYUUJBMSA-N	441.524	3.650	30	40	IHEB	
CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)c2cc(OC)ccc21	20649603	XIVHYGMAEFNNNU-ZMOGYAJESA-N	447.535	3.739	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102702115	HXIJDILNMOHWEP-GROYHEBESA-N	426.450	3.688	30	40	IHEB	
CCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1	105976612	VPDOKYKSTXSHEL-QTFLQNGUSA-N	429.454	3.942	30	40	IHEB	
N#Cc1ccccc1Cn1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c2ccccc21	409249671	VCISWOWCMFVXOM-WSDLNYQXSA-N	447.454	3.623	30	40	IHEB	
CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(O[C@H](C)C(=O)O)c(OC)c3)S2)cc1	8395994	CYAXVWMHSZMSEM-CQLSMYGBSA-N	442.493	3.837	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccncc1	8836155	FZFWLLJJBXJRHM-MRJHHRETSA-N	449.507	3.600	30	40	IHEB	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1	15162627	YFCSSEPXRVPHBZ-HXUWFJFHSA-N	433.464	3.939	30	40	IHEB	
CN/C(=N/c1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	18113434	FVERHLBWTIPBQD-INIZCTEOSA-N	448.342	3.730	30	40	IHEB	
N#Cc1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)c2c1CCCC2	20290452	DGSUCCHEODDMHG-UHFFFAOYSA-N	438.509	3.552	30	40	IHEB	
CN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	226036108	HKTKAFSUJOTAMA-UHFFFAOYSA-N	438.336	3.808	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(O)c1	718054	ULNYXWPHIJJYHQ-SPLOXXLWSA-N	425.506	3.997	30	40	IHEB	
CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc2c(c1)OCO2	959803	OOSBQAYFWDPXFF-MRXNPFEDSA-N	425.510	3.811	30	40	IHEB	
CN/C(=N\c1ccccc1OC)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	8396296	CLIYOILBXPKRFG-MRXNPFEDSA-N	448.342	3.730	30	40	IHEB	
COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1O	8456356	ZKKUAXMYCWXKSZ-YDZHTSKRSA-N	430.472	3.578	30	40	IHEB	
COc1ccc(-c2csc(C3=C(N)N(Cc4ccc(OC)c(OC)c4)CC3=O)n2)cc1	8991626	ZVVMMHSAGMKKPQ-UHFFFAOYSA-N	437.521	3.548	30	40	IHEB	
COc1cc(-c2nc3n(n2)[C@@H](c2cccc(O)c2)C2=C(CCCC2=O)N3)cc(OC)c1OC	12377950	VGMRHCFGHNQMPZ-NRFANRHFSA-N	448.479	3.699	30	40	IHEB	
O=C1Nc2ccc(Br)cc2/C1=N\N1CCN(Cc2ccccc2Cl)CC1	12559040	DYJVPVAGEGGPFD-UHFFFAOYSA-N	433.737	3.577	30	40	IHEB	
Cc1cc(=O)[nH]c(N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccc(Cl)cc3)CC2)n1	17859736	LAJFUWIFBNQJGS-LEORQAMQSA-N	425.920	3.593	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CN(C(=O)c2ccccn2)CCO1	19015993	KTVONBLZWHUNSY-MHZLTWQESA-N	441.531	3.505	30	40	IHEB	
Cc1ccccc1OCC(=O)N1CCN(c2oc(/C=C/c3cccs3)nc2C#N)CC1	21799847	KAJXGYHJTMUMQS-CMDGGOBGSA-N	434.521	3.814	30	40	IHEB	
C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cnccn2)CC1	257324111	WNFPZWPMWSRFFR-UHFFFAOYSA-N	440.547	3.911	30	40	IHEB	
O=[N+]([O-])c1cccnc1N/N=C/c1cccn1-c1ccc(I)cc1	409107208	QZNHUYLAOVYMFG-YBFXNURJSA-N	433.209	3.831	30	40	IHEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409351166	ZWRKQLZVGXVFQF-KRWDZBQOSA-N	441.601	3.805	30	40	IHEB	
CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1	3337918	HYDSWDGQGRELPF-LJQANCHMSA-N	427.888	3.538	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(N(C)C)cc2)cc1	6135989	GUODENKHNCDNDS-QHCPKHFHSA-N	443.503	3.935	30	40	IHEB	
COc1ccc(CN2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)cc1	9050156	LETLYFYVBISUES-UHFFFAOYSA-N	437.521	3.548	30	40	IHEB	
CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(F)cc1	9323956	JWRWQSQZTWDVIZ-UXTWZOPHSA-N	430.457	3.922	30	40	IHEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1	9588724	XPUWMEFFEGRSLC-UHFFFAOYSA-N	432.480	3.601	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccsc2c1=O	12645950	CLCWDECKEBPXHS-ZDUSSCGKSA-N	439.562	3.917	30	40	IHEB	
N#Cc1c2c(c(N3CCN(C(=O)c4ccco4)CC3)n3c1nc1ccccc13)CCCC2	28464800	NTVACLDCAANPBD-UHFFFAOYSA-N	425.492	3.793	30	40	IHEB	
CCN(CC)CCNC(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1	44843664	CGWDWKJTJBMTKB-BUHFOSPRSA-N	425.529	3.584	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1OC	102928614	IWJBMQOUYCKYQD-HOGKFDNTSA-N	448.450	3.860	30	40	IHEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3cc(C)ccc3N1[C@H]2C(=O)c1cccc(OC)c1	253529942	ZJOZCNSKFUTVCG-NEWJYFPISA-N	442.515	3.648	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C)c1	409335778	ZKLCCCYEBUUKQM-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1F	409405994	PPDSNSOLZQZERC-BSWISCRUSA-N	434.467	3.944	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3Br)o2)C(=O)NC1=S	1216695	DUQZIDGCDRFHLR-GXDHUFHOSA-N	431.311	3.830	30	40	IHEB	
Cc1ccc(S(=O)(=O)OCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1	1729609	YZYYIAXSSKVOGE-UHFFFAOYSA-N	426.556	3.975	30	40	IHEB	biogenic
COC(=O)C[C@@H]1S/C(=N/c2ccccc2OC)N(CCc2c[nH]c3ccccc23)C1=O	8771247	JBQCQRIFMPBSDO-XUKXGFMLSA-N	437.521	3.914	30	40	IHEB	
C=CCn1c(SCc2cccnc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O	9474203	HGEFITAWOVBECC-UHFFFAOYSA-N	432.505	3.793	30	40	IHEB	
CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1	17316788	YPQSLXIDUBLOER-OAHLLOKOSA-N	426.498	3.991	30	40	IHEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1	220046616	PBHPQMXBMHFOTF-UHFFFAOYSA-N	428.432	3.675	30	40	IHEB	
C=CCOc1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1	408629647	FQOLOKKYYHRURC-UHFFFAOYSA-N	429.325	3.963	30	40	IHEB	
COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1	15276406	RPZFCVKTPLFZJU-VJBWXMMDSA-N	425.444	3.618	30	40	IHEB	
C=CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccc(C#N)cc1	15910299	VPARNBGPEPBTCL-UMKUAJKTSA-N	429.505	3.778	30	40	IHEB	
COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1	17095014	DQONXCVXBNXHOL-MSXFZWOLSA-N	426.542	3.940	30	40	IHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20264101	NBZMRDOMWDUKIO-NRFANRHFSA-N	442.512	3.607	30	40	IHEB	
N#Cc1ccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	22804660	PLIYSHLLWGTRBD-RUZDIDTESA-N	427.548	3.705	30	40	IHEB	
C=CCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(F)ccc4N3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O	35379697	HUDXZHXDVGQACG-BQJUDKOJSA-N	436.870	3.733	30	40	IHEB	
N#Cc1c(SCC(=O)NCC(=O)O)nc2c(c1C(F)(F)F)C[C@@H](c1ccccc1)CC2	8382618	XEUMHNUGGROYOV-ZDUSSCGKSA-N	449.454	3.537	30	40	IHEB	
OC(COc1ccc(C(O)(C(F)(F)F)C(F)(F)F)o1)(C(F)(F)F)C(F)(F)F	8397433	DDSUUHGMLNNNIR-UHFFFAOYSA-N	430.141	3.826	30	40	IHEB	
N#Cc1c(NC(=O)CSc2nnnn2-c2cccc(F)c2)sc2c1CCCCC2	13150065	OZOKGTAGDJVILZ-UHFFFAOYSA-N	428.518	3.734	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1	19925728	JJZGETJBCZFXEX-JOCHJYFZSA-N	438.524	3.624	30	40	IHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	20057703	CHUOPEDPUREZJS-OAQYLSRUSA-N	426.488	3.754	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	20130435	MYHQTFDOGYOUAX-NRFANRHFSA-N	437.496	3.823	30	40	IHEB	
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(C(C)C)cc1)C1=C(C[C@@H](C)CC1=O)N2	22608622	JDTCOQGBKJLNKV-ZUOKHONESA-N	426.542	3.935	30	40	IHEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1	100200509	HIBAYBYCNIOLTE-DYIOCWFCSA-N	428.488	3.661	30	40	IHEB	
CC(C)=CCC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@](C)(O)[C@@H]2O[C@H]2C(=O)C(CO)=CC1	1772591225	MRONODIEWDCJKX-BNFFBFCJSA-N	432.557	3.583	30	40	IHEB	
CNc1nc(N/N=C/c2ccc(C(=O)OC)cc2)nc(Nc2cccc(C(F)(F)F)c2)n1	6136077	WVUUVGZUSSRNAS-OPEKNORGSA-N	445.405	3.908	30	40	IHEB	
CCN1CCN(c2ccc(/N=C/c3ccc(O)c(I)c3)cc2)CC1	9934837	LBYHEZOUPVIIKI-KGENOOAVSA-N	435.309	3.889	30	40	IHEB	
COc1ccccc1NC(=S)N/N=C/c1ccc(OC(=O)c2cccnc2)c(OC)c1	10022418	YLAMCWSCINQGAP-ZMOGYAJESA-N	436.493	3.639	30	40	IHEB	
C=CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2cccc(C)c21	32070742	FJCGHNDTIBKCMB-DEOSSOPVSA-N	441.516	3.951	30	40	IHEB	
COc1ccccc1/C=C/C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	36372498	OCFPLDNHAULRMM-BUHFOSPRSA-N	427.526	3.598	30	40	IHEB	
C#CCOc1ccc(CN2CCN(c3ccccc3[C@H](O)c3nccs3)CC2)cc1OC	57744242	DUQFWWYNQACKRN-DEOSSOPVSA-N	449.576	3.568	30	40	IHEB	
CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(OC)c2)n(C)c1=O	97954715	NNSURNBJGFVHAH-QGZVFWFLSA-N	439.560	3.664	30	40	IHEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(F)cc1	100914916	DUKLYTACAROTGN-NRSPTQNISA-N	448.450	3.823	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nnc(SC)s2)cc1	102613513	GOIHUCCGXXYVCZ-DPEHCCBOSA-N	443.506	3.796	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc(OC)cc1	224484174	NXEZWWGCQMYLGR-UHFFFAOYSA-N	440.521	3.595	30	40	IHEB	
Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OCC(N)=O)S2)cc1	408533698	RQGMXJVEFFRWOZ-SXGWCWSVSA-N	446.326	3.513	30	40	IHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)c1ccccc1	8399911	CULCZRACWCOTSQ-MNZRUBLXSA-N	440.468	3.621	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C2CCCCC2)CCO1	19015962	NNKYWUMACGWHBH-HHHXNRCGSA-N	447.579	3.771	30	40	IHEB	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1	22124247	LVIVRTLEWDVYFY-MWTRTKDXSA-N	438.484	3.807	30	40	IHEB	
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312975	VZMVXJBTMZHNGI-YMYHBSLRSA-N	448.997	3.801	30	40	IHEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)o1	408588825	JVQOXLWNNUCFOA-JHSBMOBLSA-N	438.487	3.828	30	40	IHEB	
C=CCc1cccc(/C=N/n2c(O)nc3c([nH]c4ccc(Br)cc43)c2=O)c1O	2310862	GILXBAIPKHWCBW-LSHDLFTRSA-N	439.269	3.662	30	40	IHEB	
C=CCNC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C	3320099	BEZJSQOHQZMUDP-UHFFFAOYSA-N	444.553	3.552	30	40	IHEB	
CCn1nc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c2ccccc2c1=O	3404619	VELUNAZIUHTUOW-UHFFFAOYSA-N	448.533	3.684	30	40	IHEB	
CCCC[C@@H]1S/C(=N/N=C/c2cc(C)ccc2OS(=O)(=O)c2ccccc2)NC1=O	8400510	WLYXFXLRHDVTNN-KWJZBXMYSA-N	445.566	3.874	30	40	IHEB	
N#Cc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1	12552454	UAGKBKYKPPQYIE-UHFFFAOYSA-N	449.488	3.773	30	40	IHEB	
CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1	13510100	CCFIQKFYXUMYNG-DWRDWOEQSA-N	442.523	3.557	30	40	IHEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1	19634087	YDPREGGQZUTJRB-KSWFMABOSA-N	441.524	3.650	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1Cl	22574944	HDDRODXOELZENX-HXUWFJFHSA-N	444.915	3.584	30	40	IHEB	
CCNC(=S)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1	35242481	FVYPXZBIYBNVCF-KEBDBYFISA-N	437.319	3.754	30	40	IHEB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C#N)c1)c1ccccc1	226049301	KRBATPBGGIERQU-UHFFFAOYSA-N	435.505	3.709	30	40	IHEB	
Cn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cc(Br)ccc1O	408543574	OWWBUWMAFMHOEN-UHFFFAOYSA-N	444.314	3.553	30	40	IHEB	
COC(=O)Nc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1	3202774	CKFFGQGDEHRFRX-UHFFFAOYSA-N	445.284	3.741	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1	6156977	ALDSUHAOECLWOF-JOCHJYFZSA-N	430.460	3.877	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)c1	9433834	AJVCNTGFRLNDLU-HXUWFJFHSA-N	434.404	3.975	30	40	IHEB	
C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1cc(O)ccc1O	13137145	KRYPLSSHPYCPNV-FYJGNVAPSA-N	442.453	3.643	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1F	16729153	FRDCOPPXUJRMEB-OAQYLSRUSA-N	426.488	3.673	30	40	IHEB	
C=CCNC(=S)N/N=C/c1ccc(OCCOc2ccc(Br)cc2)cc1	20161054	IZVDNWGBQFLEIX-HYARGMPZSA-N	434.359	3.891	30	40	IHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)c1ccccc1	32639210	XKPICDOASFVRRL-WYTBLWCZSA-N	441.361	3.909	30	40	IHEB	
O=S(=O)(/N=C(\O)[C@@H]1C[C@@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2	84363578	NSXHSKPGMWKDRF-HUUCEWRRSA-N	438.299	3.669	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1	102496737	BBCVHOHYYAQPGL-MOBKVPTQSA-N	440.515	3.988	30	40	IHEB	
CCCCCn1/c(=N\C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102744436	CHKGDWXVYYCGOP-IADYIPOJSA-N	443.482	3.900	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1	169306533	MRXNDZGLIVZYFX-ZOTRYGMQSA-N	437.839	3.895	30	40	IHEB	
C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	220431597	GUCSNXQWWGVNRR-LBPRGKRZSA-N	426.325	3.853	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1)S(C)(=O)=O	223924703	YVYKIWSCQCXOLB-UHFFFAOYSA-N	430.570	3.745	30	40	IHEB	
COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1	8397035	XUKUVOLVEVRXSI-YZNZPZSRSA-N	431.901	3.717	30	40	IHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1	8926685	VGHONIAQXJZECM-IBGZPJMESA-N	431.872	3.582	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	9187533	DBLBXGQHUZWWIB-NCUQJHPUSA-N	448.997	3.570	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)s1	9849139	GYHMSRXWKHJQSB-UHFFFAOYSA-N	444.991	3.506	30	40	IHEB	
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCC(O)(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2	12886288	OUNZEIYMOPNVQS-SDNZOHGVSA-N	439.596	3.583	30	40	IHEB	
N#Cc1c(NC(=O)CCN2CCN(C(=O)c3ccc(Cl)cc3)CC2)sc2c1CCC2	23075005	HRPRRHHPNXIUMN-UHFFFAOYSA-N	442.972	3.548	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)cc1	27020886	DCMLEGRXJAMUGK-FQEVSTJZSA-N	443.883	3.726	30	40	IHEB	
Cc1cccc(C(=O)N2CCCN(CCC(=O)Nc3sc4c(c3C#N)CCC4)CC2)c1	29851385	WDHKKJMXXPUDSU-UHFFFAOYSA-N	436.581	3.594	30	40	IHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101309406	LPWKAENCBFYLIM-LPDJZZSPSA-N	428.579	3.538	30	40	IHEB	
CCOc1ccc(-n2c(N)c3c(N)nc(N(CC)CC)c(C#N)c3c(C#N)c2=S)cc1	2641158	AITKYLNLSBPTFP-UHFFFAOYSA-N	433.541	3.908	30	40	IHEB	
COC(=O)C1=C(N)N(c2ccccc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1	8809783	VLPJAOHEZHEEKB-FQEVSTJZSA-N	449.463	3.558	30	40	IHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(Cl)c([N+](=O)[O-])c2)nc1	8826207	QDGXGLSBLLTBHP-UDWIEESQSA-N	425.898	3.510	30	40	IHEB	
C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC)nnc1-c1cc2c(s1)CC[C@H](CC)C2	9944508	MXASTEDJTPCFIW-STQMWFEESA-N	433.603	3.644	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(OC)cc1	14083203	GUYCXCNMDUBYEY-UHFFFAOYSA-N	425.470	3.779	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(F)c3)S2)cc1	17969121	AGGAGXYZRAJIKH-NPNYCVGBSA-N	429.473	3.593	30	40	IHEB	
C=CCn1c(Cc2csc(NC(=O)c3ccc(Br)o3)n2)n[nH]c1=S	26091367	ZWKWLVIXXXIPGN-UHFFFAOYSA-N	426.321	3.782	30	40	IHEB	
C=CC(C)(C)c1[nH]c2cc3c(cc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O)C=CC(C)(C)O3	31161078	GKEMOLJYROWHLA-PMACEKPBSA-N	433.552	3.848	30	40	IHEB	biogenic,in-vitro
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC	33851332	DAIJOSSJNOMPFD-OOVCCDCVSA-N	441.524	3.650	30	40	IHEB	
C#CCOc1ccc(CN2CCC(c3cc(O)nc(-c4cccnc4)n3)CC2)cc1OC	72392776	XQOPDANKMVEACC-UHFFFAOYSA-N	430.508	3.644	30	40	IHEB	
COc1ccc(Nc2[nH]nc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2C#N)cc1	95944016	QXEBTPFKHCKSQY-UHFFFAOYSA-N	437.403	3.853	30	40	IHEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1	102805276	PBBRZNSHVSPRNY-MOBKVPTQSA-N	431.467	3.909	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccc(C)o1	102858493	XTFIUYKSBFVWHI-JBCNATCCSA-N	426.513	3.750	30	40	IHEB	
CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)S/C1=N\c1cccc(C(=O)O)c1	409057373	LJOFMEDVUMAMFM-ZDQJFFFYSA-N	440.477	3.561	30	40	IHEB	
C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC	409070379	ZAJNRANKYJPTNX-XSFVSMFZSA-N	448.475	3.751	30	40	IHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	2055218	IMHWUVHNQQRERU-IBGZPJMESA-N	449.931	3.848	30	40	IHEB	
COc1ccc(C(=O)OCC#CCSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	2365941	SOBZQJLQCIKNHM-UHFFFAOYSA-N	425.422	3.606	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2	9470570	ASFDLNZHSIUVCB-HSZRJFAPSA-N	443.455	3.942	30	40	IHEB	
C=CCn1c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nc2ccccc21	12046207	KJQJYVPKZSGHOZ-SFHVURJKSA-N	441.578	3.535	30	40	IHEB	
N#Cc1cccnc1N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1	12568132	NTBSKIORIYBEGM-UHFFFAOYSA-N	434.503	3.768	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccccc1F)c1ccc(Br)cc1	16737245	BKUORQQVPUGYEF-QGZVFWFLSA-N	434.261	3.549	30	40	IHEB	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccnc3ccccc13)c1c([nH]c(=O)[nH]c1=O)N2	18200543	BXXGXMAIOMLODU-HXPMCKFVSA-N	442.500	3.631	30	40	IHEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	32639448	PSJMAIPHQSPGFX-LMKXMRAZSA-N	440.896	3.616	30	40	IHEB	
CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C2=Cc3ccccc3OC2)c1	40146455	WDROGNRTGCGQQA-YYDJUVGSSA-N	439.537	3.694	30	40	IHEB	
COc1ccc(-n2c(SCC(=O)NCCC#N)nnc2-c2ccccc2Cl)cc1	89455472	PFQSYMATSKNCCK-UHFFFAOYSA-N	427.917	3.718	30	40	IHEB	
COc1ccc(-n2c(=O)[nH]c(O)c(/C=N/c3ccc(Nc4ccccc4)cc3)c2=O)cc1	101649237	MNFLAFGDTSAMJR-MFKUBSTISA-N	428.448	3.734	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102514653	IYLRGEJIENTFSE-YDJIHCHBSA-N	431.404	3.625	30	40	IHEB	
N#Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	102758753	WJEDZALXCNGPBU-FDFHNCONSA-N	440.415	3.518	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1	9068206	GENYEMWBSDIURA-QFIPXVFZSA-N	438.524	3.624	30	40	IHEB	
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)COc1cccc(C#N)c1	12846885	IIZQSCDNEQVWSU-UHFFFAOYSA-N	425.794	3.706	30	40	IHEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)cc1	29169206	LGDWRLKDRFUZII-UHFFFAOYSA-N	443.550	3.844	30	40	IHEB	
Cc1ccc(COc2ccc(Br)cc2/C=C/C(=O)ON2C(=O)CCC2=O)cc1	97942984	IJPAGSPYPGVMNP-IZZDOVSWSA-N	444.281	3.957	30	40	IHEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21	101309943	HEGGHEMUIBXMGS-LEZRNDCRSA-N	448.997	3.801	30	40	IHEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1	102800280	WRHRYLDKCZSFHV-DPGTYXLWSA-N	442.855	3.849	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)OCC)SC1=S	409348614	PENRICVOJJBAEO-ZROIWOOFSA-N	442.356	3.778	30	40	IHEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)Nc1ccccc1	409356002	DUXOBUUPGBNOIY-UHFFFAOYSA-N	448.866	3.655	30	40	IHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)ccc1OC	1445806	IKEWAUXBYZCGRA-OAHLLOKOSA-N	436.302	3.558	30	40	IHEB	
COc1ccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c(OC)c1	2694773	YGOXUDBOBHHLSF-UHFFFAOYSA-N	425.510	3.856	30	40	IHEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCC[C@H](C(=O)O)C3)c(C)c2cc1Cl	9184589	KDOUPDUIWULJKH-AWEZNQCLSA-N	433.888	3.575	30	40	IHEB	
N#Cc1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCC2	10187180	DWTIIQOJIQUQEB-GFCCVEGCSA-N	441.987	3.615	30	40	IHEB	
Cn1nc(-c2ccco2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1	12602775	XAIJHHLXUMTEHB-SXLOBPIMSA-N	430.512	3.551	30	40	IHEB	biogenic,in-vitro
CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32/C=N/O)OCCO6)OCCO1	12661275	OQYPQCQNRCWUEG-JMQOTJPYSA-N	449.588	3.562	30	40	IHEB	biogenic
FC(F)(F)c1cnc(NC(=S)/N=C/NOCc2nnsc2Cl)c(Cl)c1	13396252	LTTMLGAMLOZEFS-UHFFFAOYSA-N	431.252	3.705	30	40	IHEB	
C=CCN(C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1nc2c(s1)CCCC2	23995976	SRXIMLNLBOXLIS-WNSKOXEYSA-N	444.601	3.678	30	40	IHEB	
C[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3-n3cnnc3)c2C#N)C1	32646752	HAMXBAYZMFHKEG-LBPRGKRZSA-N	427.917	3.996	30	40	IHEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)OC)c(OC)c3)S2)cc1	408951886	KJNDDMFQDKUEGV-XDHOZWIPSA-N	442.493	3.537	30	40	IHEB	
Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-]	849883	LUPOOKUWAUCKSU-ZQFKLAOWSA-N	438.439	3.653	30	40	IHEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c1C	9375292	OPATVISHSATJJA-OAQYLSRUSA-N	445.475	3.592	30	40	IHEB	
Cc1ccc(-c2cc(/C=C/c3cn(C)c(=O)n(C)c3=O)c(C#N)c3nc4ccccc4n23)cc1	12556811	FVICCZLJBOZXAU-OUKQBFOZSA-N	447.498	3.902	30	40	IHEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2ccnn2Cc2ccsc2)CC1	58162987	UWRIOFKJQXBVHL-UHFFFAOYSA-N	448.508	3.968	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2OC)cc1	78549917	SCHCJNOJDQYEHB-NRFANRHFSA-N	425.481	3.709	30	40	IHEB	
C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C(C)c3cc(C)ccc3N1[C@@H]2C(=O)c1cccc(OC)c1	101232355	ZJOZCNSKFUTVCG-LWSSLDFYSA-N	442.515	3.648	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccncc1	102873120	VCQOOMXHHAWUJK-JOEKOPGZSA-N	449.551	3.559	30	40	IHEB	
C=CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3ccccc3OC)[C@@]1(C)Oc1c(OC)cccc12	104787113	JYUDWJJOUAVIDZ-MSYCTHLASA-N	440.521	3.594	30	40	IHEB	
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	224945094	OTBMUWYJQNWQLC-UHFFFAOYSA-N	430.309	3.927	30	40	IHEB	
O=C(O)c1ccccc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1	408975756	MTKCSFQQZCQFJJ-ZVHZXABRSA-N	435.463	3.889	30	40	IHEB	
C=CCNC(=O)c1c(N)n(/N=C/c2cccc(Br)c2)c2nc3ccccc3nc12	2263427	AUFXQUXUZSVPLU-BRJLIKDPSA-N	449.312	3.727	30	40	IHEB	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2cnn(C)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	8925956	FVBRIGWUNAIOLS-KOSHJBKYSA-N	439.519	3.815	30	40	IHEB	
N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1	11371261	BFCSUNJICKAMAN-UHFFFAOYSA-N	438.336	3.904	30	40	IHEB	
CC/N=c1\scc(-c2ccc(Br)cc2)n1/N=C/c1ccc(O)c(O)c1O	12658340	NORXWJVICYRKAB-DPELKRARSA-N	434.315	3.899	30	40	IHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(OC)c2)cc1	16700803	HVCJFMIPLCWDGS-OAQYLSRUSA-N	425.481	3.709	30	40	IHEB	
CCOc1cc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cs2)ccc1O	17196783	MRMQMQZZSXSMCL-CIAFOILYSA-N	446.554	3.611	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2C)nnc1[C@@H](C)NC(=O)c1ccco1	32579611	ODPNODSNLDAYRS-CQSZACIVSA-N	443.504	3.726	30	40	IHEB	
C=CCN1CCN(C(=O)c2cc(C(C)C)n[nH]2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	72351762	NURAJCKFHLWDMP-XMMPIXPASA-N	443.551	3.677	30	40	IHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)c2cc[nH]n2)C1	72391210	AMSVBNMNWZXSOX-XMMPIXPASA-N	434.565	3.906	30	40	IHEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218667573	SUOWQHKOZZZXFF-LQWHRVPQSA-N	435.929	3.742	30	40	IHEB	
COc1ccccc1[C@H]1/C(=C(\O)c2cc3ccccc3o2)C(=O)C(=O)N1CCCN(C)C	9069738	URGSYZGGULKXGM-MOBKVPTQSA-N	434.492	3.815	30	40	IHEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(Cl)c(C(F)(F)F)c1	20237571	PAHDVQRYOJVOLD-UHFFFAOYSA-N	445.850	3.830	30	40	IHEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccc(F)cc2)cc1	22352147	HYFJUUBHTAWYSF-UHFFFAOYSA-N	437.496	3.835	30	40	IHEB	
CC1(C)Cc2c(C#N)c(OCC(=O)NCCc3ccccc3)nc(-c3ccco3)c2CO1	32093950	FMMYEWLXOCPXKC-UHFFFAOYSA-N	431.492	3.802	30	40	IHEB	
N#Cc1ccc(Cc2cnc(NC(=O)CN3CCSC3=O)s2)c(C(F)(F)F)c1	40110818	ZRABBJQFWXNPIR-UHFFFAOYSA-N	426.445	3.732	30	40	IHEB	
Cc1sc(NC(=O)CN2CCC(c3c[nH]c4ccc(C(N)=O)cc34)CC2)c(C#N)c1C	95466735	XLVBAVKRDUKMGX-UHFFFAOYSA-N	435.553	3.635	30	40	IHEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc([C@H](O)c2ccccc2)s1	207972826	GPTXACUPFWRSJD-LJQANCHMSA-N	425.897	3.610	30	40	IHEB	
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1	226082331	XACPZHCGOWQVSE-UHFFFAOYSA-N	447.944	3.644	30	40	IHEB	
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)C(=O)NC1=S	408902572	KGEFIAJRXZXMLH-BOPFTXTBSA-N	444.354	3.669	30	40	IHEB	
C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)O)cc2)C1=O	408938133	KLTDLRPAPAADTQ-XSFVSMFZSA-N	442.427	3.769	30	40	IHEB	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cnn(C)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1088168	FVBRIGWUNAIOLS-MHECFPHRSA-N	439.519	3.815	30	40	IHEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cs1	10132872	DHHOIYQHBLAXQZ-UHFFFAOYSA-N	445.482	3.568	30	40	IHEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(COc2cccc(C)c2)o1	12674271	IZRKPPYWAGIBCD-UHFFFAOYSA-N	430.511	3.941	30	40	IHEB	
N#Cc1cccc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)c1	12973668	GOVWOARYSJDBJL-AREMUKBSSA-N	436.471	3.676	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1cc2ccccc2o1	20149661	COROOIJCMFPXAV-QHCPKHFHSA-N	446.503	3.733	30	40	IHEB	
C=CCn1c(S)nc2cc(C(=O)NC[C@@H](c3ccccc3)N(CC)CC)ccc2c1=O	29166178	DDNLMFKMKWOYME-NRFANRHFSA-N	436.581	3.684	30	40	IHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3[C@@H]3O[C@@]132	59409722	BRCHEZMOJIXZIY-XHWGUPKXSA-N	445.003	3.987	30	40	IHEB	biogenic
N#Cc1cn(CC(=O)NCc2ccc3c(c2)OCCCO3)c2ccc(Br)cc12	64987014	PVDBSSGLDSXSDN-UHFFFAOYSA-N	440.297	3.753	30	40	IHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nnc(SC)s2)cc1	102625523	SNCZQBPDHKNFSW-IBOXJLQUSA-N	439.518	3.895	30	40	IHEB	
Cc1c(/N=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])o3)cc2)c(=O)n(-c2ccccc2)n1C	102945281	CXILUXZYVBLBKQ-ZVHZXABRSA-N	446.419	3.955	30	40	IHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc(O)c1	170264007	MWCZALJJSUWLIN-FQEVSTJZSA-N	440.452	3.694	30	40	IHEB	
O=S1(=O)N(CC#Cc2ccc(F)cc2)c2ccccc2N1CC#Cc1ccc(F)cc1	676350646	GEVVPQPYHFQMFI-UHFFFAOYSA-N	434.467	3.939	30	40	IHEB	
CCN(CC)C(=O)c1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)c1C	871342	NHRUEWMYBBNMAI-UHFFFAOYSA-N	431.514	3.688	30	40	IHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(NC(C)=O)c1	2744694	RHGXJGRXKMTOBJ-UHFFFAOYSA-N	437.525	3.732	30	40	IHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2	8740932	QDMGEZXPMPJJMV-QFIPXVFZSA-N	446.434	3.770	30	40	IHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1OCC	9046171	MBBGDHXLMSDUNE-YDJIHCHBSA-N	444.553	3.529	30	40	IHEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1nc2ccccc2c(=O)[nH]1	12567555	BTEBKTDXIFBRQV-AWEZNQCLSA-N	435.553	3.584	30	40	IHEB	
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCc4ccncc4)cc3)c(=O)c2c1	20722582	SBIRBISIXWFBSW-UHFFFAOYSA-N	440.503	3.974	30	40	IHEB	
O=C1/C(=N/Nc2ccccc2F)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1	100183928	ICEKHUMWPQWXTE-XLVZBRSZSA-N	443.526	3.764	30	40	IHEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1	102856450	MFZSXZMDUVZJET-SQMUXHPUSA-N	442.855	3.849	30	40	IHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1ccc(OCC)c(OCC)c1	2487313	DICSYICRYBDJOY-IFXJQAMLSA-N	430.526	3.862	30	40	IHEB	
C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1	2619035	JWHKZSDWAGAPMV-UHFFFAOYSA-N	432.546	3.992	30	40	IHEB	
CCOC(=O)[C@@H]1/C(=N/Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1	8435061	DLNWQENGZDNWIT-PPIRINHISA-N	438.524	3.752	30	40	IHEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1	8451773	XULFJRVCKBHOOR-XSFVSMFZSA-N	436.489	3.772	30	40	IHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2	9353849	FPFSNTWZKHWTOW-GOSISDBHSA-N	438.436	3.836	30	40	IHEB	
COc1ccc(C(=O)Nc2ccc(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(C#N)c2)cc1	9505648	IWGFUHBEBPJGSY-XLIONFOSSA-N	440.503	3.605	30	40	IHEB	biogenic
Cc1[nH]c(=O)nc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c1C#N	9984128	XESZUZFUHSFAEK-AWEZNQCLSA-N	441.563	3.543	30	40	IHEB	
C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(C)cc2)cc1	12291679	UXDSFGVYXADNHH-WFXMLNOXSA-N	434.414	3.664	30	40	IHEB	
COc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccc(C)cc3)nc2C#N)CC1	12418596	MKTUJQMYTBNUOM-VAWYXSNFSA-N	428.492	3.996	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1	13110769	NLYHHMXJYZOMFU-OAQYLSRUSA-N	435.480	3.934	30	40	IHEB	
CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C	13956005	YBIKUXGGSADHCW-HXUWFJFHSA-N	433.537	3.789	30	40	IHEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F	20561548	KDXHMEZVUDMKTE-OCCRYCDCSA-N	429.488	3.780	30	40	IHEB	
Cc1c(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cnn1-c1ccc(C(F)(F)F)cn1	23568788	PCYBBYVWUWHICD-CYBMUJFWSA-N	443.385	3.650	30	40	IHEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1	34720008	QZICAQPPACTEHV-UFFVCSGVSA-N	436.331	3.544	30	40	IHEB	
COc1cccc([C@@H](C)N(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)c2cnn(C)c2)c1	48308823	CAIZEAGFMRKOQS-GOSISDBHSA-N	444.539	3.706	30	40	IHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(O)cc1	170138039	XWNIBUHVELGNHB-HXUWFJFHSA-N	440.452	3.694	30	40	IHEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1ccccc1Br	408743761	XZTPYURQWQFTCH-AHURVMIPSA-N	436.718	3.869	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1	409350602	YDCSEKFJMURVAB-QGZVFWFLSA-N	435.553	3.994	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1	838645	ANWAWVKSAVBQTG-XDHUDOTRSA-N	449.503	3.944	30	40	IHEB	
COc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1	8824908	YPEINYNNBNPWSH-OEAKJJBVSA-N	440.477	3.916	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1	8996686	CSMRKJLGVHNMBT-MOBKVPTQSA-N	437.540	3.632	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(F)cc1	9008158	NDIBIGSHZRGCSM-SELCWUDQSA-N	431.533	3.663	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccc(Cl)c1	9308131	SWFNJVJKOQXRSX-UHFFFAOYSA-N	427.917	3.614	30	40	IHEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1S/C(=N\c2ccc(Cl)cc2)NC1=O	9716053	MYEMXRMBZJXZCS-HNNXBMFYSA-N	434.861	3.505	30	40	IHEB	
COc1ccc(C/N=C/c2c(NCc3ccc(OC)cc3)nc3ccccn3c2=O)cc1	16700212	SSPPCZXBLRDYBS-YZSQISJMSA-N	428.492	3.943	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccccc1	20310279	CKUWSBSHFRALDA-QFIPXVFZSA-N	438.524	3.711	30	40	IHEB	
C=CCn1c(SC[C@H](O)COc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1	32750919	TYGXPOWONFEQSF-OXQOHEQNSA-N	443.500	3.648	30	40	IHEB	
COc1cc(Br)c(S(=O)(=O)/N=C(\O)c2c(C)oc(C)c2C)cc1OC	95352923	HIORWGJULPSEGU-UHFFFAOYSA-N	432.292	3.678	30	40	IHEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)c1	102618746	XKWDIZVMNVLSEY-DPEHCCBOSA-N	443.506	3.878	30	40	IHEB	
C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)SC1=S	409329957	IKMJNEDXFNZHPE-NTEUORMPSA-N	427.931	3.678	30	40	IHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1	409334147	UMWZZDIZZRRERM-UHFFFAOYSA-N	435.553	3.742	30	40	IHEB	
Cc1cccc(C)c1-n1c(SCCC#N)nnc1-c1cccc(S(=O)(=O)N(C)C)c1	3353516	MESWXUKGBASSGL-UHFFFAOYSA-N	441.582	3.807	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1	6058720	YFNYACGBWPMCSO-FMIVXFBMSA-N	447.607	3.637	30	40	IHEB	
CCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1OCc1c(F)cccc1Cl	6143376	FAMNICSRPCRMPC-AUEPDCJTSA-N	431.855	3.690	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2ccc3c(c2)OCCO3)cc1	12390307	CUHMFPRHYAFOJY-NYHFZMIOSA-N	446.463	3.829	30	40	IHEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	13344776	FDDHDXOQRFWUDF-UHFFFAOYSA-N	438.509	3.781	30	40	IHEB	
COc1ccc(-c2noc(CN3CCN(c4cc(C#N)ccc4C(F)(F)F)CC3)n2)cc1	97019286	WVTHFKMAQSXVBV-UHFFFAOYSA-N	443.429	3.958	30	40	IHEB	
CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@@H]1[C@H](c1ccccc1)[C@H](C#N)C(N)=O	101201788	NXFGKGXCQVROSM-SESVDKBCSA-N	443.532	3.866	30	40	IHEB	
C=CCN(Cc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1)S(=O)(=O)c1ccc(OC)cc1	224485082	IKZGWLOBPQMJHB-LJQANCHMSA-N	442.581	3.944	30	40	IHEB	
O=C(O)c1cc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)ccc1Cl	408846616	QOCBRJGXGVWIIC-WYMPLXKRSA-N	425.872	3.602	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O	1531296546	DRGFUHCILHBWKA-KEBDBYFISA-N	431.246	3.608	30	40	IHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccco3)sc2c1	8834053	FXRGNDQPKYYWPA-JXMROGBWSA-N	429.523	3.904	30	40	IHEB	
CCCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O	8921404	RVCPTLAKQPPDPW-KEBDBYFISA-N	431.246	3.608	30	40	IHEB	
CCCCCn1/c(=N/C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222914	RQIMDZNLNXCSTD-QUPMIFSKSA-N	443.482	3.900	30	40	IHEB	
Cc1cccc(Oc2ccccc2NC(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c1	12922376	YMYQGYKLXMWEDF-UHFFFAOYSA-N	435.505	3.918	30	40	IHEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCc1cc(=O)n2ccc(C)cc2n1	23819683	XVJOCXRCYQHWJD-UHFFFAOYSA-N	437.500	3.791	30	40	IHEB	
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)COc2ccc(C#N)cc2OC)cc1	24973475	WQRMZIAMVHYXOV-UHFFFAOYSA-N	430.464	3.872	30	40	IHEB	
C=CCOc1ccc(/C=C/C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)cc1OC	32915384	GBXSDVWYMZGCSQ-XYOKQWHBSA-N	427.522	3.656	30	40	IHEB	
Cc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)CC2)cc1C	82051410	SIYYOCXGINPJHS-KUGSLXLQSA-N	438.612	3.952	30	40	IHEB	
C/N=c1/scc(-c2cc(OC)ccc2OC)n1/N=C/c1c(OC)cc(OC)cc1OC	102926889	LXQXGZKPFAIGQF-NZTLMEIJSA-N	443.525	3.672	30	40	IHEB	
O=C1[C@H]2C[C@@H]3[C@@H](C[C@H]2C(=O)N1O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C1(Cl)Cl	221856885	AYXHIMBFYSLOGV-ROQMVKOGSA-N	439.937	3.849	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)s1	223755616	ACEWTHLJPUCUNA-UHFFFAOYSA-N	446.579	3.894	30	40	IHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1	1531297668	NHWRFYPSDAXJRY-KEBDBYFISA-N	431.246	3.608	30	40	IHEB	
COC(=O)COc1c(Br)cc(/C=N/NCc2ccccc2Cl)cc1OC	8811877	KECWAZYGGGRETD-ZVBGSRNCSA-N	441.709	3.787	30	40	IHEB	
COc1ccc(CN2C(=O)/C(=C\c3nc(C#N)c(N4CCCCC4)o3)SC2=S)cc1	9158715	XTEUBLFAHKVAET-GZTJUZNOSA-N	440.550	3.947	30	40	IHEB	
C=CCN(C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O)c1nc(-c2ccc(Cl)cc2)cs1	9669960	CUYLWYHCTBAJLE-OAQYLSRUSA-N	444.944	3.703	30	40	IHEB	
CC(C)n1ncc2c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc(C3CC3)nc21	12682067	KUPMCHZMLYAEIK-UHFFFAOYSA-N	428.540	3.719	30	40	IHEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2ccc3c(c2)CCC(=O)N3)n(-c2ccccc2)c1C	21535278	UUFMMTWIEKSRIX-UHFFFAOYSA-N	442.475	3.646	30	40	IHEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C	32508480	PKKGOHXQSNKSMX-NJOYMBDGSA-N	437.631	3.633	30	40	IHEB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1)c1ccccc1	222643767	ABBVOULBBOJFCP-KRWDZBQOSA-N	435.505	3.615	30	40	IHEB	
O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccnc3)c2ncn1CCc1ccccc1	2405734	RARZQZSLEOGGIL-MUFRIFMGSA-N	445.486	3.814	30	40	IHEB	
COc1ccc(/C(C)=N/NC(=S)SCN2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)cc1	8383342	NRWGKQKXGQEXAQ-YSCBDHTHSA-N	433.599	3.796	30	40	IHEB	
COc1ccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCCC3)n2)cc1	8427493	SAZWCCCPOJQHKH-HZHRSRAPSA-N	448.487	3.968	30	40	IHEB	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(OC)c(OC)c1	9263577	FHGCSBUZTGNXHD-UHFFFAOYSA-N	436.537	3.830	30	40	IHEB	
O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21	9481185	KVKMRKFZLLSMJJ-FBHDLOMBSA-N	440.404	3.938	30	40	IHEB	
N=C(NOC(=O)c1ccccc1)[C@@H](Cc1ccccc1)/C(O)=N/OC(=O)c1ccccc1	17316197	ALIGJLBZICSLLG-HXUWFJFHSA-N	431.448	3.913	30	40	IHEB	
C=CCc1ccc(OC[C@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c(OC)c1	19938586	VFJLWYJYPAVCLE-JOCHJYFZSA-N	430.976	3.635	30	40	IHEB	
COc1ccc(/C(=N/NC(=N)N)[C@@H](c2ccc(OC)cc2)[C@H]2OC(=O)c3ccccc32)cc1	104291383	SCDHEMCYZBPAHK-NMOFEPIGSA-N	444.491	3.586	30	40	IHEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1	218485040	AGXCJEWJCVGTBM-CQSZACIVSA-N	438.933	3.707	30	40	IHEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc3nonc3nc2Nc2cccc(Cl)c2)c1	408734648	BHCKRSGCGFWOOO-DNTJNYDQSA-N	445.226	4.417	30	40	IHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1	409160668	HQRQFOMFRLWUND-DXKXHECNSA-N	431.448	3.705	30	40	IHEB	
COc1cccc(/C=N\c2cccc(I)c2)c1O[C@@H](C)C(=O)O	409239457	NKWUNMLRCNRIPQ-ORPVNXHJSA-N	425.222	3.902	30	40	IHEB	
Cc1cccc(COc2c(C=Nn3c(O)nc4ccccc4c3=O)cccc2[N+](=O)[O-])c1	409346254	LUKCQIRDHLYACF-UHFFFAOYSA-N	430.420	3.780	30	40	IHEB	
CC(C)[C@H](NC(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1)[C@H](O)C(F)(F)F	1198640484	XTXXYLMAHSBLIF-STQMWFEESA-N	445.492	3.771	30	40	IHEB	
O=C(Nc1ccc(Br)cc1)C(=NO)C(=O)Nc1ccc(Br)cc1	1410191	SBHGKECYWSHKQE-UHFFFAOYSA-N	441.079	3.619	30	40	IHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	6406684	XXGPIXXKABLHOD-PGRDOPGGSA-N	437.492	3.770	30	40	IHEB	
C[C@@H](OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1ccccc1C#N	9055549	CHIUYWNVSQRKGE-OAHLLOKOSA-N	439.427	3.543	30	40	IHEB	
C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1OC	9592088	GZHDHSQBAIYPFR-QFIPXVFZSA-N	435.476	3.866	30	40	IHEB	
COc1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)c2c1	12661431	JBTDCYOHIYDLDZ-FPHHUPRGSA-N	438.568	3.834	30	40	IHEB	biogenic
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc2ccccc2c1	12923370	DAVGCDBVYMPBGE-SFHVURJKSA-N	447.560	3.990	30	40	IHEB	
O=C(O)COc1ccccc1/C=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1	13940989	RBNPBCKKOTUXGL-PKAZHMFMSA-N	427.504	3.872	30	40	IHEB	
CC1(C)[C@@H](C(=O)Oc2ccc(/C=N/[C@@H]3CCS(=O)(=O)C3)cc2)[C@@H]1C=C(Cl)Cl	16790779	QMIVXKYJEOARBF-FKRAUWCASA-N	430.353	3.789	30	40	IHEB	
C=CCN1C(=O)[C@]2(NCCc3c2[nH]c2ccc(OC)cc32)c2cc(Br)ccc21	20064246	QODMXAMSUSWFDC-QFIPXVFZSA-N	438.325	3.861	30	40	IHEB	biogenic
C=CCOc1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1	30940805	NLKCUECRSBJPFQ-OAQYLSRUSA-N	444.553	3.715	30	40	IHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101316957	NIGPHYRLZOXEBW-DGMLXKACSA-N	428.579	3.727	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OC)c(OC)c2)C1=O	409053334	BYUVCHHQTXVGEU-AQTBWJFISA-N	439.489	3.565	30	40	IHEB	
CCOc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3O[C@H](C)C(=O)O)S2)cc1	409253537	ZMJKUUYNULBTAF-FDIDITGRSA-N	442.493	3.837	30	40	IHEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	9353888	YHIXNVSHAAARMU-GHNGSUTGSA-N	444.827	3.535	30	40	IHEB	
Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccco3)cc2)c(C#N)c1C	10220723	FKKBEEDFMMYKHA-UHFFFAOYSA-N	429.523	3.903	30	40	IHEB	
C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccsc2c1=O	12645957	CLCWDECKEBPXHS-CYBMUJFWSA-N	439.562	3.917	30	40	IHEB	
N#Cc1ccc(OC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1	14469254	XQUKGHOVJNSKIW-UHFFFAOYSA-N	439.320	3.871	30	40	IHEB	
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccccc1	16091276	DQBXYNWCXRURBO-UHFFFAOYSA-N	433.537	3.987	30	40	IHEB	
CC[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	16779356	TUOWSGPPKHIBNL-FQEVSTJZSA-N	443.594	3.556	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	17162689	JZZCOUIBDFEFIJ-NRFANRHFSA-N	425.481	3.627	30	40	IHEB	
C=C(C)COc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1OC	40268070	JEDWVIAFPYNMII-INIZCTEOSA-N	445.483	3.706	30	40	IHEB	
C=CCN1CCN(C(=O)c2ccccn2)[C@@H](Cc2cccc(-c3ccc(OC)cc3)c2)C1=O	72351456	WVYYFFWHWJLRTO-VWLOTQADSA-N	441.531	3.839	30	40	IHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)cc1	100200021	XJZVAJBZILSCMI-RRGJGWSYSA-N	430.460	3.510	30	40	IHEB	
COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)c1	101188173	HKOMONGSAWTIIM-ZRBLBEILSA-N	425.444	3.618	30	40	IHEB	
C=CCOC(=O)c1cc(I)c(OCc2cccnc2)c(OC)c1	226321412	ZHDUFFNVGWVYGR-UHFFFAOYSA-N	425.222	3.617	30	40	IHEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(F)cc1	409083412	AJQLRYKOTICYFU-WYMPLXKRSA-N	439.403	3.601	30	40	IHEB	
O=C1/C(=N\Nc2cccc([N+](=O)[O-])c2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	8398141	OTODSMBPTYBMFS-ATJXCDBQSA-N	430.380	3.722	30	40	IHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1	9427281	XIBJCBREHOKPGN-OPAMFIHVSA-N	431.452	3.919	30	40	IHEB	
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	19015378	CLVYGGSZICRAOT-VWNXMTODSA-N	436.527	3.687	30	40	IHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20229872	LBTSSCPSXMMBJP-JOCHJYFZSA-N	438.524	3.624	30	40	IHEB	
Cc1sc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)c(C#N)c1C	32716996	UZFDSTULJPVKGI-UHFFFAOYSA-N	446.598	3.730	30	40	IHEB	
COC(=O)c1ccc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc1	35288924	ZTEBRRVVFGEHHB-UHFFFAOYSA-N	437.477	3.641	30	40	IHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccs1	36037487	ZKURANFXYXMRLU-OYYNGEPBSA-N	443.546	3.743	30	40	IHEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101316553	JFUPLRZHPCTSRQ-LPDJZZSPSA-N	428.579	3.654	30	40	IHEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)s1	224382810	BODDXSDJLVFGPR-ZDUSSCGKSA-N	447.007	3.653	30	40	IHEB	
Cc1cc(/C=N\c2ccc(Cl)c(C(=O)O)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408967509	SXYPFBOPSPZZFV-KSEXSDGBSA-N	431.901	3.844	30	40	IHEB	
C=CCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2	2258049	DNTDJKQYICKFPJ-UHFFFAOYSA-N	425.448	3.566	30	40	IHEB	
CCOc1cc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)ccc1O	8871679	NXLSOLVBASIWTE-NOZSGHIMSA-N	445.478	3.640	30	40	IHEB	
C#CCOc1cccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1	14407948	JQFLDFQHMXYAKW-VURQOGQZSA-N	432.479	3.925	30	40	IHEB	
N#CCCNS(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c1	25286111	YVMZNLCFHYKVHO-QHCPKHFHSA-N	433.533	3.592	30	40	IHEB	
COc1cc(/C(O)=N/S(=O)(=O)/C=C/c2ccccc2)cc(OC)c1Br	95352922	DJJQYRAOFMUSJB-CMDGGOBGSA-N	426.288	3.772	30	40	IHEB	
O=C1N[C@@H](c2ccc(Br)cc2)/C(=C(\O)c2ccc(Br)cc2)C1=O	101062605	POAQETFSHXBUQZ-MRPLLJTBSA-N	437.087	3.921	30	40	IHEB	
COC(=O)C[C@H]1S/C(=N/c2cccc(OC)c2)N(CCc2c[nH]c3ccccc23)C1=O	103441668	DGVNUEVQIKKUFH-XMVGPFMNSA-N	437.521	3.914	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc(F)c2)c(OC)c1	409373055	QBCDCQCKDWHIET-LSHDLFTRSA-N	440.338	3.994	30	40	IHEB	
CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3C=CCC[C@H]31)C(=O)C(=O)N2c1ccccc1	8453227	YFMCCSJZZASRKC-XMERXJNXSA-N	429.472	3.681	30	40	IHEB	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1	15162624	YFCSSEPXRVPHBZ-FQEVSTJZSA-N	433.464	3.939	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2[N+](=O)[O-])cc1OC	18198078	XZWSGQQLDKUBCW-FPTDNZKUSA-N	447.451	3.619	30	40	IHEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccc(Cl)c1Cl)c1c([nH]c(=O)[nH]c1=O)N2	18200335	BPVNKCUTJWIAMG-PSLIRLAXSA-N	444.274	3.921	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	102725748	KCJHJWQJYOXBJW-LFVOPCPISA-N	435.392	3.526	30	40	IHEB	
COC(=O)c1ccc(-n2c(C)cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2C)c(C)c1	408933653	JSJOQZBGDFNGFB-ZVHZXABRSA-N	439.537	3.810	30	40	IHEB	
C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1	408940898	VNCREMPGSHVCJA-ATVHPVEESA-N	427.254	3.680	30	40	IHEB	
N#Cc1cc(N2CCC[C@H](n3ccnc3)C2)cc(N2CCC[C@@H](n3ccnc3)C2)c1[N+](=O)[O-]	610276244	FREZPBHECDVIJR-VQTJNVASSA-N	446.515	3.542	30	40	IHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)OC(C)(C)C)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	808928	HJIIOBASMSTLIN-KRWDZBQOSA-N	427.497	3.742	30	40	IHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1	8818002	KGQZIOKAOQLHNS-JBCNATCCSA-N	426.488	3.598	30	40	IHEB	
C=CCNC(=O)COC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1	9334390	YMSABGYQEQFPSK-UHFFFAOYSA-N	429.929	3.676	30	40	IHEB	
CC(C)[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccccc1C#N)c1ccc(C(C)(C)C)cc1	12779579	RLNRCBJMWXQAJT-HSZRJFAPSA-N	441.597	3.990	30	40	IHEB	
C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1	16227326	UTWVBVKZZQMBDT-LJQANCHMSA-N	442.581	3.923	30	40	IHEB	
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@@H]4C)[nH]c(=O)c32)cc1	38828405	AVEDABZWSJCOGQ-MPGHIAIKSA-N	435.528	3.635	30	40	IHEB	
Cc1cc(=O)c(C(=O)N(CC#N)Cc2ccccc2)nn1-c1ccccc1C(F)(F)F	40155096	CPMYIWMOWHXLCB-UHFFFAOYSA-N	426.398	3.726	30	40	IHEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C(C)(C)C)cc1)C1=C(N2)c2ccccc2C1=O	100415960	YYGPWYKIUJWETF-SFHVURJKSA-N	427.504	3.547	30	40	IHEB	
COC(=O)[C@@H](C)Cc1ccc(NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cc1	545366118	PTKACIYHYMGELM-LBPRGKRZSA-N	426.416	3.729	30	40	IHEB	
COC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC	1531382585	ZSNZJZBWLCBEDO-CVKSISIWSA-N	443.459	3.506	30	40	IHEB	
Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-]	849885	LUPOOKUWAUCKSU-VUUXHMSQSA-N	438.439	3.653	30	40	IHEB	
COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)ccc1OCc1ccc(Cl)cc1Cl	6144054	XZBLBRPMEILCII-LSFURLLWSA-N	434.283	3.814	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	8833781	BPSFOLYQTOQDBK-PKEPYMRNSA-N	441.578	3.908	30	40	IHEB	
CCOC(=O)c1cccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)c1	9042037	FHLSDKDNFRUQEL-UHFFFAOYSA-N	434.477	3.628	30	40	IHEB	
CCCC[C@@H]1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)NC1=O	9090600	FONKNVHMFWNSQG-KWJZBXMYSA-N	445.566	3.874	30	40	IHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccc(OC)c1	12412991	VXVPOJLVAWXQCN-CKJXQJPGSA-N	425.506	3.550	30	40	IHEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	13554618	USAILCUYPHGING-NPWLIUPYSA-N	448.997	3.570	30	40	IHEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2cccc4ccccc24)[C@@H](C#N)C(=O)N3)cc1	19961549	HKHLTMQFSFLZGB-UXHICEINSA-N	437.459	3.899	30	40	IHEB	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N2CCO[C@@H](C)C2)c1	22131301	LDEMTMJHTTZQLA-INIZCTEOSA-N	434.945	3.582	30	40	IHEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)CC1	22935530	PXAKFQLECZAJBQ-ZMOGYAJESA-N	447.535	3.646	30	40	IHEB	
C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(O)cc1	57400866	OIJCYVDYFIUWQS-KGENOOAVSA-N	426.454	3.937	30	40	IHEB	
C=CCN1CCN(C(=O)Cc2ccc(F)cc2)[C@H](Cc2ccccc2-c2ccncc2)C1=O	72351349	PDVBRFRONGZQEO-RUZDIDTESA-N	443.522	3.898	30	40	IHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)c1	102856932	MRLUBGSTZBMPHD-MRJHHRETSA-N	435.455	3.543	30	40	IHEB	
COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(I)c1OC	408593288	PGCGLJJKZWQSLO-GIJQJNRQSA-N	442.209	3.767	30	40	IHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OC)c1	4019585	PSXZVRXTUAXLTB-NYHFZMIOSA-N	437.492	3.633	30	40	IHEB	
COC[C@H](C)n1c(SCC(=O)Nc2c(C#N)oc3ccccc23)nc2ccccc2c1=O	8748885	WSLJTNGYBWKZKE-AWEZNQCLSA-N	448.504	3.953	30	40	IHEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)c3ccc(Cl)cc3)S2)cc1OC	8763522	WIKCDDVPBOCQSB-NMONLQQWSA-N	431.901	3.552	30	40	IHEB	
COC(=O)[C@H](C)Oc1ccc2c(c1C)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O	8788837	JUSZCVIWJGOVFD-OLWAXZHHSA-N	428.437	3.577	30	40	IHEB	biogenic
COc1ccccc1-c1nnc(SCC(=O)N[C@](C)(C#N)C2CC2)n1-c1ccccc1	9509512	GFTNXQSVUURYLS-HSZRJFAPSA-N	433.537	3.843	30	40	IHEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	16741190	HQMZEGWDECJKAU-MDXMNTSKSA-N	440.896	3.616	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccccn2)C1	19015886	HUHSTPACDFNLOU-SANMLTNESA-N	427.552	3.666	30	40	IHEB	
C=CCOc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(C)cc2)cc1	35993556	UXDSFGVYXADNHH-WAOWUJCRSA-N	434.414	3.664	30	40	IHEB	
C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc([C@@H](O)OCC)cc4)nnc12)CCC3	57505450	QQOBDKGENGKIKT-FQEVSTJZSA-N	437.525	3.551	30	40	IHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Br)cc1	102876148	TUOBQEJGGJSZON-SELCWUDQSA-N	430.298	3.907	30	40	IHEB	
C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc(OC)c(C)c1	224641214	DSKJSBPUQUNCCY-UHFFFAOYSA-N	443.306	3.990	30	40	IHEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1	408588823	JVQOXLWNNUCFOA-HAVCNIAVSA-N	438.487	3.828	30	40	IHEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1OC	408991358	QHEHBVDISTXEIJ-WQRHYEAKSA-N	430.457	3.668	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(O)c(Cl)c2)C1=O	409053825	QMZJWUBOIWYTGX-WJDWOHSUSA-N	429.881	3.907	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)cc1	2748015	NSMQTKVCEAPCNS-UHFFFAOYSA-N	434.477	3.628	30	40	IHEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCOC)cc1OC	3655684	ILRMZYMOORZMHN-OAQYLSRUSA-N	439.439	3.697	30	40	IHEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5cccnc5)c4ncn3n2)cc1	9344233	OELFKZZILTVWJK-KBKYJPHKSA-N	427.468	3.639	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)o1	9353799	RYGDMOHKIHHPKS-JZFJIDBXSA-N	438.524	3.675	30	40	IHEB	
COc1ccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(C[C@@H]2CCCO2)C4)cc1OC	12442655	AWPASLLSTJSLDL-SXOHWRJOSA-N	437.492	3.959	30	40	IHEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(F)c1	13690345	AJSVMNHVABCCEI-QGZVFWFLSA-N	443.431	3.916	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CCn2nnc(-c3ccc(Cl)cc3)n2)n(Cc2ccco2)c1C	14093753	JLXJFUDXXUQLKG-UHFFFAOYSA-N	449.902	3.954	30	40	IHEB	
C=CCn1c(SCc2coc(-c3ccc(C)cc3)n2)nnc1[C@@H]1CCS(=O)(=O)C1	25488084	MJLOLZLPUYBDOP-MRXNPFEDSA-N	430.555	3.622	30	40	IHEB	
O=C(c1cc(S(=O)(=O)Nc2cccc(C#Cc3cccs3)c2)c[nH]1)N1CCCC1	26537437	SVKWSTOOXLAQJE-UHFFFAOYSA-N	425.535	3.513	30	40	IHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(F)c1	34721182	FBPLZMFFVRNEGE-UHFFFAOYSA-N	428.489	3.922	30	40	IHEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2F)c(OC)c1	59535923	WNHMOVHQNRSVGQ-LSHDLFTRSA-N	440.338	3.994	30	40	IHEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1	100913620	QYYFJCSVYHKMBF-FCEUIQTBSA-N	444.487	3.992	30	40	IHEB	
CCCCCCCCCCn1c(CN2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C	101461923	PSXSCOQGPRDUHK-IBGZPJMESA-N	431.625	3.949	30	40	IHEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1	101478588	SKORQYACHXSUIW-SELCWUDQSA-N	433.291	3.551	30	40	IHEB	
N#CC1(NC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CCCCC1	102418942	XKSPTTHMAWMYGQ-JZFKGDSASA-N	437.378	3.996	30	40	IHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2Cc2cccnc2)c1	102751838	PGWCDWLIBGTHBA-MOBKVPTQSA-N	448.450	3.860	30	40	IHEB	
COCC/N=c1/scc(-c2ccccc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1	102959691	HBWNTDMUVQGSQH-MGUXCACASA-N	427.526	3.672	30	40	IHEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1C=Nc1ccc(Br)cc1Cl	408535926	PBEAGZLXHOPNKK-JTQLQIEISA-N	438.640	3.843	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CSc2nncn2-c2ccccc2)n(Cc2ccco2)c1C	9467045	VPIXENQFZVOTDR-UHFFFAOYSA-N	432.509	3.929	30	40	IHEB	
COc1ccc(CNC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1	20101031	SXYYSYWGTBOLKS-UHFFFAOYSA-N	435.534	3.553	30	40	IHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)c2ccn(C)n2)C1	72390558	SMJPVCLNELWQPV-MHZLTWQESA-N	442.563	3.773	30	40	IHEB	
N#CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21	107724640	IMLWNYNRXHDAGQ-ODLFYWEKSA-N	434.452	3.979	30	40	IHEB	
COC(=O)c1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C#N)cc3OC)cc2)o1	502886384	GJMXQRKJNPKITR-UHFFFAOYSA-N	428.422	3.540	30	40	IHEB	
CCNC(=O)[C@@H]1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccc(OC)cc2)S1	4672799	XCPPTSJAFLDNCK-ZPKJPUMHSA-N	425.554	3.786	30	40	IHEB	
COc1ccc(/C(=N\NC(=N)N)[C@@H](c2ccc(OC)cc2)[C@H]2OC(=O)c3ccccc32)cc1	5809880	SCDHEMCYZBPAHK-VAHSXISZSA-N	444.491	3.586	30	40	IHEB	
COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1OC	8827819	DGMLURJGNIXRAB-QGZVFWFLSA-N	426.450	3.845	30	40	IHEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2c(C)cc(C)cc2C)c2cc(Br)ccc21	8921497	OUFKQNUTTJADRK-JOCHJYFZSA-N	426.310	3.815	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	15952848	AFMUKYGHMBPTNZ-RSDPBLMXSA-N	449.503	3.776	30	40	IHEB	
COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1[N+](=O)[O-]	17096972	CZHGTKPPVBCDGO-SNVBAGLBSA-N	430.511	3.788	30	40	IHEB	
N#Cc1c(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cn2ccccc12	32871587	FROWLAPABFVOTQ-UHFFFAOYSA-N	449.363	3.624	30	40	IHEB	
COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3ccccc3C(=O)OC)o2)c1[N+](=O)[O-]	33398097	YCHFPMOWCCOPCJ-VQHVLOKHSA-N	435.392	3.930	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	101299159	MLNOHFUJJCCFKY-OOADYSHXSA-N	426.991	3.912	30	40	IHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101309379	HWHRNPAXQMGYDI-RRQHQGNBSA-N	448.997	3.801	30	40	IHEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	101310704	OSNGFJLVUJHUON-YMYHBSLRSA-N	448.997	3.801	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1OC	102692766	WHTTZZJLPQDSPP-JBCNATCCSA-N	430.460	3.721	30	40	IHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2Cl)/C1=C(\O)c1cccs1	102878969	XRPPRZURFALWPA-WOOAAIBNSA-N	446.956	3.546	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	102880243	AZDQISOGYPWNQF-NHFXJNLRSA-N	434.404	3.818	30	40	IHEB	
C=CCN(c1ccc(C(=O)NCCC2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1	224378724	OHZLTWUSHAUXIF-UHFFFAOYSA-N	441.597	3.530	30	40	IHEB	
N#CC1(CNS(=O)(=O)c2ccc(Oc3ccc(F)cc3)c(Br)c2)CC1	548773629	BGUWHTSORWCUKY-UHFFFAOYSA-N	425.279	3.963	30	40	IHEB	
COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC(C)=O)[nH]c(=O)c32)c1	1035430	XRPWJNQFSCZTLM-QGZVFWFLSA-N	439.537	3.660	30	40	IHEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1	3341797	NJJHXZIYESKPII-UHFFFAOYSA-N	426.494	3.600	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccccc1OC	3364119	JVSHFBOCIQCEDL-UHFFFAOYSA-N	440.525	3.888	30	40	IHEB	
Cc1cc(C(=O)COC(=O)c2cccc(C#N)c2)c(C)n1C[C@@H]1COc2ccccc2O1	3396749	HYPRXKPBQZEVSM-HXUWFJFHSA-N	430.460	3.856	30	40	IHEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	13344991	VUPNKLQEMYHWMM-UHFFFAOYSA-N	438.509	3.781	30	40	IHEB	
Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)cc1	33821878	ZKCIZRUNBYAAHG-INADMSBESA-N	434.499	3.636	30	40	IHEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCC(O)(Cc2ccccc2)CC1	82051433	OUNZEIYMOPNVQS-NAMJAVGUSA-N	439.596	3.583	30	40	IHEB	biogenic
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	102896017	XUMUOHQRHSKIIH-HOGKFDNTSA-N	438.524	3.554	30	40	IHEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N[C@@](C)(C#N)C(C)C	2648797	VBTCNLNLTARYEZ-QFIPXVFZSA-N	427.574	3.752	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	8740880	WLGAIXSYDUDLJC-LJQANCHMSA-N	435.392	3.683	30	40	IHEB	
CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1cccc(C#N)c1	9377384	CBEPCLJJSGZOHW-UHFFFAOYSA-N	426.325	3.904	30	40	IHEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(OC)c4)CC3)o2)cc1	12418710	PZRDITNWQZREMI-DHZHZOJOSA-N	444.491	3.696	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1	19898827	SZBLWUMUPLXOQD-NRFANRHFSA-N	426.488	3.754	30	40	IHEB	
COc1cc(C(=O)NCCNc2nc3cc(C)c(C)cc3cc2C#N)cc(OC)c1OC	35312919	FAAWERKBEXQICE-UHFFFAOYSA-N	434.496	3.591	30	40	IHEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	100237213	JEVSHMCMAQZPOA-VHBRZUHWSA-N	443.459	3.561	30	40	IHEB	
CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225670370	OXMDFFYZRRIECO-LGVFNWMJSA-N	443.565	3.960	30	40	IHEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1OCC	408728337	JUWYUVKAQXBJPY-JAWRKUONSA-N	447.329	3.778	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CCOC)c1C	409308045	XASPUEPMWSWOCZ-UHFFFAOYSA-N	431.334	3.668	30	40	IHEB	
C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)SC1=S	409346874	OTEKOOBXAJJPNV-NTEUORMPSA-N	427.931	3.678	30	40	IHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	8836147	XYTKHQBBHFRZGJ-NRFANRHFSA-N	445.431	3.777	30	40	IHEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9452891	NUYDBNSIIXYZLT-MFHOCOOASA-N	449.642	3.715	30	40	IHEB	
COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1	12780592	OBGVNVRERZDKAU-JOCHJYFZSA-N	441.553	3.645	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	13570542	BRZIYNQIZLMQKJ-HXUWFJFHSA-N	449.419	3.991	30	40	IHEB	
C=CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nc2ncccc2c1=O	32885499	JUTMGAJLVMXIOC-UHFFFAOYSA-N	442.544	3.975	30	40	IHEB	
N#CCOc1ccc(NC(=O)C(=O)N[C@H](Cc2cccc(F)c2)c2cccc(F)c2)cc1	84372365	OMBUSIFKQWPWEB-JOCHJYFZSA-N	435.430	3.906	30	40	IHEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	101299150	MLNOHFUJJCCFKY-SFEXGQDGSA-N	426.991	3.912	30	40	IHEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1cccc(Br)c1	408744446	ZVWONRVBOOEKRK-UMXKZIAQSA-N	436.718	3.869	30	40	IHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1	9042904	HENBFXMIFVIHQE-NRFANRHFSA-N	426.488	3.754	30	40	IHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)s1	9235127	GOORAHGFQGZAOI-KRWDZBQOSA-N	433.961	3.943	30	40	IHEB	
COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(CCCN(C)C)c4ncn3n2)cc1	13592933	UDHRJXLIUYMRIV-QRQIAZFYSA-N	449.559	3.597	30	40	IHEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O	19137952	WYBBNPHRUYSCJZ-QFIPXVFZSA-N	430.460	3.883	30	40	IHEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)C(c2ccccc2)c2ccccc2)cc1	31380620	KLLQSDDITNNUMQ-IBGZPJMESA-N	432.545	3.549	30	40	IHEB	
C#CCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(Br)ccc21	100875310	CXPLWLPNWOBXJJ-VZCXRCSSSA-N	429.295	3.611	30	40	IHEB	
CCC(/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104251640	AUHPJQIBIFQCID-BUOZRGFLSA-N	446.336	3.595	30	40	IHEB	
CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccccc1[N+](=O)[O-]	959789	DLBJIFXLGUARDF-OAHLLOKOSA-N	426.498	3.991	30	40	IHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	2272316	VXDPGOLZTNESPE-YWZLYKJASA-N	434.448	3.843	30	40	IHEB	
COC(=O)c1ccc(COc2ccccc2C(=O)c2cc(C#N)c(=O)n(C(C)C)c2)cc1	3367714	GVBZHJCJRARRCV-UHFFFAOYSA-N	430.460	3.897	30	40	IHEB	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(O)c2)cc1OC	6240103	PDQKPNDPWPEYSY-QFIPXVFZSA-N	449.459	3.823	30	40	IHEB	
C=CCn1c(Cc2csc(NC(=O)c3cncc(Br)c3)n2)n[nH]c1=S	12890825	KECANOYUCQEHMW-UHFFFAOYSA-N	437.348	3.584	30	40	IHEB	
N#Cc1nc(COc2ccc3c(c2)OCO3)oc1N1CCN(c2cccc(Cl)c2)CC1	32092481	OAWXYNXXTMSMKT-UHFFFAOYSA-N	438.871	3.834	30	40	IHEB	
CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)C[C@@H]1COc2ccccc2O1	37477393	CMUKOSAVMJJHKK-HZPDHXFCSA-N	425.554	3.845	30	40	IHEB	
Cn1ccnc1C[C@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1	89761409	HCUIHPZPPUNMBG-QGZVFWFLSA-N	425.602	3.905	30	40	IHEB	
O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F	102440392	BEHIXSGGHLVSLN-YUMQZZPRSA-N	440.315	3.766	30	40	IHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102588930	UCOOIRUBDYPYSI-GHNGSUTGSA-N	425.397	3.725	30	40	IHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nnc(SC)s2)c1	102593291	MLVYLJYNNZJGEJ-DPEHCCBOSA-N	443.506	3.796	30	40	IHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)c1	102863040	SPCPWPDJRKLNJP-NHFXJNLRSA-N	436.489	3.782	30	40	IHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1	102875858	MEZJMNZCOBSUIE-HOGKFDNTSA-N	429.476	3.887	30	40	IHEB	
C=CCON1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	104205049	QSBOVONIHHEGAC-PQTTXJEBSA-N	425.910	3.551	30	40	IHEB	
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1	226082651	FJHYZLHVZCBKBR-UHFFFAOYSA-N	447.944	3.598	30	40	IHEB	
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccccc1	6144717	VONQXQIQEGLANZ-LRXSNBMBSA-N	427.551	3.600	30	40	IHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1	9240296	DBGRHOOERYYDRB-YDJIHCHBSA-N	426.538	3.686	30	40	IHEB	
CC[C@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O	9379741	ZPDGXCIMQQTTNE-VDDKDFEESA-N	427.526	3.957	30	40	IHEB	
CC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1	9493338	ZAXQYHUDJCNGMM-UHFFFAOYSA-N	425.441	3.715	30	40	IHEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c1	13677298	HBIDOYWDPWGWLZ-UHFFFAOYSA-N	442.581	3.865	30	40	IHEB	
COc1ccc(/C=N/NC2=NC(=O)C[C@@H](C(=O)Nc3cc(Cl)ccc3C)S2)cc1	17015559	URSKNYMETFFQSP-CBVHTYNASA-N	430.917	3.607	30	40	IHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20263698	NNRDYKGZCHZNDA-NRFANRHFSA-N	442.512	3.607	30	40	IHEB	
CCC[C@@H]1CN(C(=O)CCc2ccc(C#N)cc2)CCN1C(=O)CCc1ccc(C#N)cc1	79056194	OCWUXPNRDPOQJU-RUZDIDTESA-N	442.563	3.835	30	40	IHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC	409281097	CNKKNIOHJPGHFX-UHFFFAOYSA-N	431.246	3.520	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)c3ccc(OCC)cc3)nnc12	3365340	PYWOGLPVOPKBQR-HNNXBMFYSA-N	434.521	3.992	30	40	IHEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C#N)n2-c2ccccc2)c1	3367647	BHWBHXMRVVYJHU-INIZCTEOSA-N	441.582	3.969	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(OC)cc1	9271610	SVOLWZTWELNKMG-LFVOPCPISA-N	443.569	3.532	30	40	IHEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1cc2ccccc2o1	9556454	CEQNTDUYECRXCN-NRFANRHFSA-N	428.448	3.693	30	40	IHEB	
CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N\Nc1ccc(C(=O)O)c(O)c1	12285360	HVYDODISILMABT-MOHJPFBDSA-N	435.465	3.713	30	40	IHEB	
COCCN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1	14009020	JJPTZNBDQKJBEI-RRZDCZAYSA-N	429.454	3.559	30	40	IHEB	
CCCC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(=O)CCC)n2c(CC)nnc2S1	15881886	OXGPMFYSZVOPBO-UHFFFAOYSA-N	429.502	3.857	30	40	IHEB	
CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	19314540	FQRDFRZLZYDRCG-IBGZPJMESA-N	442.468	3.881	30	40	IHEB	
C=CCN(C(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1nc2c(s1)CCCC2	23995970	SRXIMLNLBOXLIS-IQMFZBJNSA-N	444.601	3.678	30	40	IHEB	
C=CCn1ncc(CN2CCC(C[C@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)O)CC2)c1C	72389705	COXGIGUGSGFWOL-OAQYLSRUSA-N	440.519	3.767	30	40	IHEB	
CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCC#N	409061100	VEGKOJGDKIXGLP-RVFNTIOESA-N	437.477	3.920	30	40	IHEB	
COc1ccc(/N=C2/C(=O)N3c4c(cc(C)cc42)C(CN2CCOCC2)=CC3(C)C)cc1	575473189	MCJOYBJGHNTRCS-SLEBQGDGSA-N	431.536	3.979	30	40	IHEB	
COc1ccc(N2C(=O)[C@@H]3CS[C@@H](c4ccc(C#CC(C)(C)O)cc4)N3C2=S)cc1	1101476	NNDGCNZDUUTIKS-FPOVZHCZSA-N	438.574	3.565	30	40	IHEB	
Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1	2351974	IFTCHKZRLLGIEN-OCSSWDANSA-N	449.518	3.807	30	40	IHEB	
C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)s1	2629178	BVTVQNQISXXYNB-UHFFFAOYSA-N	446.579	3.894	30	40	IHEB	
C#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc1Br	2833171	BIIOLCRNFVQJED-BOPFTXTBSA-N	429.245	3.693	30	40	IHEB	
Cc1cc(C)nc(Sc2ccc3nnc(C(F)(F)C(F)(F)C(F)(F)F)n3n2)n1	3771777	FVSATDQRASQLEK-UHFFFAOYSA-N	426.321	3.972	30	40	IHEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1F	9613039	QUXQBJXVRGNUDJ-UHFFFAOYSA-N	437.544	3.711	30	40	IHEB	
CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2CC)cc1	9850564	SWRBNMDPYUHUEU-LWVPEANGSA-N	441.509	3.764	30	40	IHEB	
COc1ccccc1/C=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1	12371713	RNSRJNPCNIZYRL-HMAPJEAMSA-N	434.460	3.578	30	40	IHEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1c(F)cccc1Cl)C2=O	20533288	KTNOAPDBHFMVBZ-NDENLUEZSA-N	435.879	3.896	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)cc1F	102742049	IIJVUBULLBAJCG-MRJHHRETSA-N	436.414	3.990	30	40	IHEB	
CN1/C(=C\C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)C(C)(C)c2ccccc21	102955601	WOGMHWBGCKUFJE-BKVHRCCISA-N	435.549	3.712	30	40	IHEB	
COc1cc([C@@H]2NC(=S)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408731160	KWEYQRJZGZIUAE-NRFANRHFSA-N	441.509	3.906	30	40	IHEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCC)c(OCC)c1	2486989	WXOAECGUIYUUCH-HXUWFJFHSA-N	430.526	3.863	30	40	IHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccncc1	9008022	ZFCOBYOVLGPZFJ-HOGKFDNTSA-N	433.508	3.981	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)nnc1C1CCCCC1	9245144	SGVQAOIXKPJOHN-UHFFFAOYSA-N	448.614	3.883	30	40	IHEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)NCCCn3ccnc3)c(C)c2cc1Cl	9410894	KRKKBRYPWNSMQD-UHFFFAOYSA-N	429.904	3.655	30	40	IHEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2cccc(Cl)c2)CC1	59409676	COBUSKWZMSWAPG-NMVSFQQOSA-N	445.003	3.989	30	40	IHEB	biogenic
C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1nccs1	108029701	QCKHSZSOCXONJC-UHFFFAOYSA-N	431.543	3.547	30	40	IHEB	
C=CCOc1ccc(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1	222376228	IQOKDOFWEVBWGQ-UHFFFAOYSA-N	447.513	3.653	30	40	IHEB	
COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409403962	NXYMGMMRKVVDSC-KRWDZBQOSA-N	427.460	3.886	30	40	IHEB	
CC[C@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCC2)SC1=S	2246114	OGRCFGATKKZOSV-MFVBVHDHSA-N	430.599	3.555	30	40	IHEB	
COC(=O)COc1c(Br)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC	10119068	UATPJTDGMNJPEW-LSHDLFTRSA-N	441.709	3.787	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1	13879936	PIWPBQSNZKDTAY-FGGSVNHKSA-N	443.500	3.983	30	40	IHEB	
CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2	17268829	HVRNRWYWGVMDRO-PIGZYNQJSA-N	427.526	3.939	30	40	IHEB	
CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)Cc1csc(N2CCCC2=O)n1	26768482	ZBUKEBFHGIVPKK-QOCHGBHMSA-N	428.583	3.723	30	40	IHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(OCC)c1O	33393469	RZYGMOZBUNNHMO-AQTBWJFISA-N	430.526	3.568	30	40	IHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C2(c3ccc(F)cc3)CCC2)cc1	40134720	KEVMYMWVHZWNMW-QQTULTPQSA-N	429.517	3.699	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)cc1	100216527	AGGAGXYZRAJIKH-PJXFJRINSA-N	429.473	3.593	30	40	IHEB	
COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1O	408931944	SIWCDJLEDNTEMN-UDWIEESQSA-N	438.265	3.593	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC	409097782	OLKDZEWDYIAPNB-WOJGMQOQSA-N	428.847	3.983	30	40	IHEB	
COc1ccc(/C=N/N2C(=O)CN(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1	2275288	FSLLSXPTZGZADF-NHVVDLMHSA-N	429.476	3.721	30	40	IHEB	
C[N+](C)(CC(=O)c1ccc(Br)cc1)C[C@@H](O)CNc1ccccc1Cl	3101455	GMXHHYNWHMYQAO-INIZCTEOSA-N	426.762	3.835	30	40	IHEB	
Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccc(C#N)cc4)cc3C2)cc1	9203752	CXYJKEPRYOUUCJ-UHFFFAOYSA-N	431.517	3.866	30	40	IHEB	
CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)C[C@H]1COc2ccccc2O1	12793325	CMUKOSAVMJJHKK-HOTGVXAUSA-N	425.554	3.845	30	40	IHEB	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nn32)cc(OC)c1OC	18219476	SPLRCAKAMWHCJZ-QGZVFWFLSA-N	430.530	3.684	30	40	IHEB	
COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)c1	21799862	WXOVLYZXPQIZRR-ZHACJKMWSA-N	428.492	3.996	30	40	IHEB	
CC(C)c1ccccc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101316657	KMNGYBVJHGULIL-FDYMNBFWSA-N	446.569	3.793	30	40	IHEB	
COc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)cc1	408638606	STGHVQBSBFAAMY-UHFFFAOYSA-N	430.873	3.913	30	40	IHEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OC)c(Br)c2)C1=O	409053384	CFQDGJDUVMIDCR-YRNVUSSQSA-N	431.105	3.890	30	40	IHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccccc1OC	9007857	QLTZOPTZYSVHNK-LFVOPCPISA-N	443.569	3.532	30	40	IHEB	
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1	9192743	GXIVCNPTMVRXSC-OAQYLSRUSA-N	435.480	3.932	30	40	IHEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1c(C)nn(-c2ccccc2)c1Cl	9665419	YSQSAKUOBLDWDM-UHFFFAOYSA-N	444.900	3.883	30	40	IHEB	
COc1ccc(Cc2nnc(SCC(=O)N(CCC#N)c3ccc(F)cc3)o2)cc1	12788142	BMMZABGQWIMONC-UHFFFAOYSA-N	426.473	3.847	30	40	IHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Cl)c1	13482735	MCQCVMPSGLKXNX-KHDYIWLOSA-N	431.916	3.905	30	40	IHEB	
CCOC(=O)/C(=C(C)/N=C/c1ccccc1[N+](=O)[O-])[C@H](NN=O)c1ccccc1[N+](=O)[O-]	31771795	BGJSGVFLJCBIIF-ORRXHWAESA-N	441.400	3.771	30	40	IHEB	
N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1NC[C@@H](c1cccs1)N1CCOCC1	40374004	WBQJRZGPYVRXTM-KRWDZBQOSA-N	425.470	3.668	30	40	IHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1	102560229	JJGIUEABQOUDIC-HOGKFDNTSA-N	437.540	3.634	30	40	IHEB	
O=C1C/C(=N/Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c2ccccc21	102934641	IXKUDIXIJDHPAT-NMWGTECJSA-N	436.449	3.798	30	40	IHEB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(Cc1ccc(C#N)cc1)CC2	1549168349	VNVYQFULODNXQE-XMMPIXPASA-N	444.579	3.629	30	40	IHEB	
C=CCOC(=O)c1c2nc3ccccc3nc2n2c1nc(O)c1cc(OC)c(OC)cc12	2137046	ZGXWTGGQOCKYNC-UHFFFAOYSA-N	430.420	3.650	30	40	IHEB	biogenic
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccccc1F	9008394	FDBQOFZWJHWMHR-MOBKVPTQSA-N	440.515	3.988	30	40	IHEB	
CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	9065918	BJJQQYNADLBUMX-IFXJQAMLSA-N	429.494	3.610	30	40	IHEB	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc(OC)c(OC)c1	9263930	UCRYHBHVUSLIEA-UHFFFAOYSA-N	435.509	3.677	30	40	IHEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SC)nc(=O)c32)cc1OC	17242271	CONXEQMKKDQRLS-MRXNPFEDSA-N	427.526	3.710	30	40	IHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccc(O)c2)cc1OC	18197113	SJKYZCHAUVVFIT-XOBRGWDASA-N	433.464	3.796	30	40	IHEB	
Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2c1	20151358	MOTCLFUDZDNQGX-UHFFFAOYSA-N	440.956	3.969	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)c3nc(-c4cccnc4)no3)nnc12	40028149	OFBZLNNNNHKITH-ZDUSSCGKSA-N	431.481	3.529	30	40	IHEB	
C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(c2ncccc2C#N)CC1	40033501	OJEIYHOYVWRRKH-CQSZACIVSA-N	428.418	3.905	30	40	IHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1	102732120	ROFYYBVMBJABSD-GHNGSUTGSA-N	426.450	3.688	30	40	IHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc3c(c2)OCO3)C1=O	409057297	VPFSRPWRLUVCAE-WQRHYEAKSA-N	437.473	3.585	30	40	IHEB	
CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)c1	409366745	VNLMUJIDHHIHTD-WQRHYEAKSA-N	439.518	3.986	30	40	IHEB	
COc1cc2c(cc1CN1CCC[C@H]1c1ccnc(Nc3ccc(C#N)nc3)n1)OCO2	585293025	CATDRZPBHYINJE-IBGZPJMESA-N	430.468	3.561	30	40	IHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)o1	4763072	YZDIYMJGUFTYDE-CECALHEMSA-N	427.497	3.687	30	40	IHEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccc(F)cc1)c1ccccc1F	12874181	NQCFQOYUKYVXCQ-LJQANCHMSA-N	428.464	3.502	30	40	IHEB	
CN(C)/C=C1\C(=O)c2cnc3[nH]n(-c4ccccc4)c(=O)c3c2C[C@H]1c1ccc(F)cc1	13639722	OBWBZVMFAPHOBX-SBGXLDQMSA-N	428.467	3.821	30	40	IHEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nn32)cc(OC)c1OC	18219478	SPLRCAKAMWHCJZ-KRWDZBQOSA-N	430.530	3.684	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1	20358350	YSXKIBOBRNAHIU-AOMKIAJQSA-N	438.524	3.832	30	40	IHEB	
Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1C	59410086	SHJTXECRFVESAK-UDAYZQTFSA-N	438.612	3.952	30	40	IHEB	biogenic
COc1cc2c(cc1OC)CN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]31)CC2	82051638	RVNNKVFSKICXBT-XEKKGZIOSA-N	441.568	3.589	30	40	IHEB	biogenic
CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1	218224098	BVQFFRJVCHXGGN-CMKODMSKSA-N	448.338	3.770	30	40	IHEB	
CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218670243	OXMDFFYZRRIECO-ZFGGDYGUSA-N	443.565	3.960	30	40	IHEB	
C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)c1	408701737	DUUHQTRXCUECLZ-UHFFFAOYSA-N	444.553	3.933	30	40	IHEB	
COc1cccc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c1OC	408724855	BUELFETWEKLCKT-PCLIKHOPSA-N	441.495	3.666	30	40	IHEB	
COc1ccc(/C=N/N2C(=O)CN(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1	2275286	FSLLSXPTZGZADF-RGXRWQALSA-N	429.476	3.721	30	40	IHEB	
C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1	9328294	RLAOBTHCKJWXSP-MRXNPFEDSA-N	431.521	3.802	30	40	IHEB	
Cc1nc(-c2ccc(CCNC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)s2)cs1	12396874	BSEDGNQLGUWNBJ-UHFFFAOYSA-N	426.567	3.648	30	40	IHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1F	13731583	FCZOISWEOSJNQS-LJQANCHMSA-N	441.484	3.761	30	40	IHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1C1=Cc2ccccc2OC1	19861494	MEVTVXTTWOZENM-OAQYLSRUSA-N	438.911	3.583	30	40	IHEB	
COc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3O)=C(O)C(=O)N2CCN(C)C)c1	20309360	NEAGWKQVPJHFAI-QFIPXVFZSA-N	446.503	3.694	30	40	IHEB	
N#Cc1ccc(CN2CCN(CC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)CC2)cc1	22799487	XVCBRTKFODETCO-RUZDIDTESA-N	448.567	3.782	30	40	IHEB	
C=CCS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2Br)c1	28241593	XUANTCIWMYTHPA-UHFFFAOYSA-N	444.372	3.826	30	40	IHEB	
N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccco1)N1CCOCC1	35671672	SNJJAXBEQUGZTC-GOSISDBHSA-N	428.876	3.857	30	40	IHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)cc1	35898361	FRSIDGJIMUSBHC-XWRIVVANSA-N	441.524	3.652	30	40	IHEB	
CNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1	68572834	ISGUMSWCIOASNA-UHFFFAOYSA-N	442.160	3.657	30	40	IHEB	biogenic
COc1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1	102583949	PYJHQYYSXJRMMD-NHFXJNLRSA-N	434.404	3.818	30	40	IHEB	
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)cc1	408637429	KHNUONMCGHGBPZ-UHFFFAOYSA-N	427.873	3.951	30	40	IHEB	
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1O	409175447	ZKGOXQPBLCONNC-CAOOACKPSA-N	425.422	3.807	30	40	IHEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccc(C)cc1	658071	SSVZJASXTFZHDH-BUVRLJJBSA-N	438.505	3.844	30	40	IHEB	
CCCCNC(=O)c1c(N)n(/N=C/c2ccc(OCC)cc2)c2nc3ccccc3nc12	8836165	NEHZARKJHMNPHT-JFLMPSFJSA-N	430.512	3.978	30	40	IHEB	
C=CCn1c(SCC(=O)[C@H](C#N)c2nc(C)cs2)nc2sc(C)c(C)c2c1=O	9466368	APVSJOSJFMTTIE-ZDUSSCGKSA-N	430.580	3.994	30	40	IHEB	
C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nnc1-c1ccncc1	9469412	VTZSWLCSVNVDOV-UHFFFAOYSA-N	431.529	3.638	30	40	IHEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(C)cc4C)c(-c4ccccc4)cn23)n(C)c1=O	10271926	DTHKVIVJFAGWAB-UHFFFAOYSA-N	439.519	3.999	30	40	IHEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc2ccccc21	11650739	DDTZPENNZCVDKY-UHFFFAOYSA-N	426.567	3.992	30	40	IHEB	
CCc1cccc(C)c1/N=C1\NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1	12536619	RXTZXIKMCIJLKW-OAHLLOKOSA-N	442.610	3.996	30	40	IHEB	
N#Cc1cccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)c1	12795808	SGADSNYOSRLMPE-GOSISDBHSA-N	448.342	3.503	30	40	IHEB	
Cc1oc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C#N)c1C	12816602	ZVYILVYYKLBPER-UHFFFAOYSA-N	442.825	3.949	30	40	IHEB	
CCOC(=O)COc1ccccc1/C=C1\S/C(=N\c2ccccc2)N(CCOC)C1=O	14009048	QWFSMYYEXRHBHV-MONBMGCGSA-N	440.521	3.879	30	40	IHEB	
C=CCc1cc(OC)ccc1OC[C@@H](O)CN1CCN(c2cc(Cl)ccc2C)CC1	19901740	AZDGVFOEIHSGGO-NRFANRHFSA-N	430.976	3.947	30	40	IHEB	
Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)/C=C3\N(C)c4ccccc4C3(C)C)ccc12	32910113	QYXPHROSWLKIRW-FMCGGJTJSA-N	447.487	3.904	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ccccc3O)CC2)n(Cc2cccs2)c1C	58172513	AMSDUBOKCPDUJA-UHFFFAOYSA-N	449.580	3.553	30	40	IHEB	
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1	71837557	VXTYETVARQHYQX-UHFFFAOYSA-N	440.459	3.955	30	40	IHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1OC	102804006	XITPQAQUCBVINP-JBCNATCCSA-N	434.448	3.935	30	40	IHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc(OC)c1OC	409223250	DXBHFFJPNGVCLN-RVDMUPIBSA-N	442.924	3.917	30	40	IHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC(C)=O	1531384302	GCDNZAUEIYKVIO-CVKSISIWSA-N	443.459	3.888	30	40	IHEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(I)cc1	2055405	PHAPMITZBRDYEX-GOSISDBHSA-N	449.288	3.988	30	40	IHEB	
O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)c2ccccc21	3954006	QRPKNPKHGNUFGK-UHFFFAOYSA-N	439.880	3.824	30	40	IHEB	in-vivo
COc1ccc2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)[nH]c2c1	9198817	FTMGPZZLDQMXLV-INIZCTEOSA-N	439.541	3.771	30	40	IHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OCC	14133050	BJRSZVVXZRWXPS-LFIBNONCSA-N	438.867	3.726	30	40	IHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c(C)c1	19928922	RDJFFHLZQNVINH-QFIPXVFZSA-N	438.499	3.839	30	40	IHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	20057908	JKZPMCHWJOYHEX-NRFANRHFSA-N	437.496	3.823	30	40	IHEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3nccn3Cc3ccccc3)nnc12	40067256	FXEPVLHJPLZKQN-UHFFFAOYSA-N	428.521	3.767	30	40	IHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4cccc(Cl)c4)n(CC(C)C)c3nc12	102470747	RXVUMJPLMDPHQW-HFTWOUSFSA-N	445.910	3.880	30	40	IHEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccccc3F)o2)cc1	408782398	GRALMALZUKDHIL-DHRITJCHSA-N	437.427	3.601	30	40	IHEB	
CCOC(=O)COc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409403014	KECLPAIKQFNHHH-UHFFFAOYSA-N	427.460	3.888	30	40	IHEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OC)c(OCc3ccc(Cl)cc3)c2)C1=O	2844704	VIONZTCQPCRUDV-GZTJUZNOSA-N	426.856	3.575	30	40	IHEB	
CNC(=O)c1c(C)nc(SCC(=O)NC2CCCCCC2)c(C#N)c1-c1ccco1	3423510	WBYUMDQCZYOPGL-UHFFFAOYSA-N	426.542	3.812	30	40	IHEB	
COC(=O)c1ccc(COc2ccccc2/C=N/n2c(C)nc3ccccc3c2=O)cc1	3475902	NLZZYJHDWCASOK-CVKSISIWSA-N	427.460	3.953	30	40	IHEB	
COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc(I)c1O	9763578	DZZAJFXLRXKEBN-CNHKJKLMSA-N	446.628	3.803	30	40	IHEB	
Nc1nc2n(n1)[C@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2	18200688	YKHHQHDZLASCGS-APPDUMDISA-N	431.374	3.768	30	40	IHEB	
N#Cc1cc2c(nc1N1CCN([C@H](C(=O)O)c3c[nH]c4cc(Cl)ccc34)CC1)CCCC2	32101475	ZUAMOCAQZCTEHJ-QFIPXVFZSA-N	449.942	3.915	30	40	IHEB	
Cc1c(C#N)c(NC(=O)CN(Cc2nccn2C(F)F)C2CC2)n(Cc2ccco2)c1C	32927373	DCMZLZQUOKQDKG-UHFFFAOYSA-N	442.470	3.813	30	40	IHEB	
COc1ccc(CCc2n[nH]c(/N=C(\O)[C@H](C(C)C)N3Cc4ccccc4C3=O)n2)cc1	95480032	VDSLEYRYTSSXFZ-NRFANRHFSA-N	433.512	3.867	30	40	IHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccccc4Cl)n(CC(C)C)c3nc12	102479891	AVNISIGRCMLTOV-HFTWOUSFSA-N	445.910	3.880	30	40	IHEB	
COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	103002683	RPZFCVKTPLFZJU-DNVJHFABSA-N	425.444	3.618	30	40	IHEB	
NC(=O)COc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409402337	HHVRWKRXLDKZAT-UHFFFAOYSA-N	448.482	3.963	30	40	IHEB	
N#Cc1ccc(Nc2cnc([C@H]3CCCCN3Cc3cnn(C4CCCC4)c3)cn2)cn1	585294869	VSFKVTMRZINJNX-HSZRJFAPSA-N	428.544	4.526	30	40	IHEB